1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine

C61H92Br3N6O10PS2 — CID 161230473

IUPAC1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine
SMILESBrCc1ccc(Br)cc1.CC(C)(C)OC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.CCN(CC)P1(=NC(C)(C)C)N(C)CCCN1C
InChIInChI=1S/C24H30BrNO5S.C17H25NO5S.C13H31N4P.C7H6Br2/c1-23(2,3)31-22(27)16-26(15-17-6-8-19(25)9-7-17)32(28,29)20-10-11-21-18(14-20)12-13-24(4,5)30-21;1-16(2,3)23-15(19)11-18-24(20,21)13-6-7-14-12(10-13)8-9-17(4,5)22-14;1-8-17(9-2)18(14-13(3,4)5)15(6)11-10-12-16(18)7;8-5-6-1-3-7(9)4-2-6/h6-11,14H,12-13,15-16H2,1-5H3;6-7,10,18H,8-9,11H2,1-5H3;8-12H2,1-7H3;1-4H,5H2
InChIKeyUYRMKWVSNLDANH-UHFFFAOYSA-N
MW1404.26 g/mol
LogP14.18
Rot. Bonds14

About 1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine

1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine (PubChem CID 161230473) has the molecular formula C61H92Br3N6O10PS2 and a molecular weight of 1404.26 g/mol. Its IUPAC name is 1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine.

Molecular Properties

Compound Name1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine
PubChem CID161230473
Molecular FormulaC61H92Br3N6O10PS2
Molecular Weight1404.26 g/mol
Exact Mass1400.36
IUPAC Name1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine
SMILESBrCc1ccc(Br)cc1.CC(C)(C)OC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.CCN(CC)P1(=NC(C)(C)C)N(C)CCCN1C
InChIInChI=1S/C24H30BrNO5S.C17H25NO5S.C13H31N4P.C7H6Br2/c1-23(2,3)31-22(27)16-26(15-17-6-8-19(25)9-7-17)32(28,29)20-10-11-21-18(14-20)12-13-24(4,5)30-21;1-16(2,3)23-15(19)11-18-24(20,21)13-6-7-14-12(10-13)8-9-17(4,5)22-14;1-8-17(9-2)18(14-13(3,4)5)15(6)11-10-12-16(18)7;8-5-6-1-3-7(9)4-2-6/h6-11,14H,12-13,15-16H2,1-5H3;6-7,10,18H,8-9,11H2,1-5H3;8-12H2,1-7H3;1-4H,5H2
InChIKeyUYRMKWVSNLDANH-UHFFFAOYSA-N
XLogP14.18
TPSA176.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.26
LogP ≤ 514.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine?
The IUPAC name of 1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine (CID 161230473) is 1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine.
What is the SMILES notation for 1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine?
The canonical SMILES for 1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine is BrCc1ccc(Br)cc1.CC(C)(C)OC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.CCN(CC)P1(=NC(C)(C)C)N(C)CCCN1C.
What is the InChIKey of 1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine?
The InChIKey is UYRMKWVSNLDANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrNO5S.C17H25NO5S.C13H31N4P.C7H6Br2/c1-23(2,3)31-22(27)16-26(15-17-6-8-19(25)9-7-17)32(28,29)20-10-11-21-18(14-20)12-13-24(4,5)30-21;1-16(2,3)23-15(19)11-18-24(20,21)13-6-7-14-12(10-13)8-9-17(4,5)22-14;1-8-17(9-2)18(14-13(3,4)5)15(6)11-10-12-16(18)7;8-5-6-1-3-7(9)4-2-6/h6-11,14H,12-13,15-16H2,1-5H3;6-7,10,18H,8-9,11H2,1-5H3;8-12H2,1-7H3;1-4H,5H2.
What are the key properties of 1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine?
1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine has a molecular weight of 1404.26 g/mol, XLogP of 14.18, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine is sourced from PubChem (CID 161230473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).