tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate

C32H31Cl2N3O5S — CID 142418414

IUPACtert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate
SMILESCOc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)cc1C/N=C(\NC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C32H31Cl2N3O5S/c1-32(2,3)42-31(38)36-30(37-43(39,40)26-8-6-5-7-9-26)35-20-23-18-27(21-10-14-24(33)15-11-21)28(19-29(23)41-4)22-12-16-25(34)17-13-22/h5-19H,20H2,1-4H3,(H2,35,36,37,38)
InChIKeyJTOGCOGGMDYOCI-UHFFFAOYSA-N
MW640.59 g/mol
LogP7.70
Rot. Bonds7

About tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate

tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate (PubChem CID 142418414) has the molecular formula C32H31Cl2N3O5S and a molecular weight of 640.59 g/mol. Its IUPAC name is tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate
PubChem CID142418414
Molecular FormulaC32H31Cl2N3O5S
Molecular Weight640.59 g/mol
Exact Mass639.14
IUPAC Nametert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate
SMILESCOc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)cc1C/N=C(\NC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C32H31Cl2N3O5S/c1-32(2,3)42-31(38)36-30(37-43(39,40)26-8-6-5-7-9-26)35-20-23-18-27(21-10-14-24(33)15-11-21)28(19-29(23)41-4)22-12-16-25(34)17-13-22/h5-19H,20H2,1-4H3,(H2,35,36,37,38)
InChIKeyJTOGCOGGMDYOCI-UHFFFAOYSA-N
XLogP7.70
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.59
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate
CID 134227798
tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate
CID 101154955
tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134227688
1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine
CID 142418354
tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134228100
tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134227703
methyl N-(benzenesulfonyl)carbamate
CID 676519
tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
CID 11121334
1-(4-chlorophenyl)sulfonyl-3-[(2-methoxyphenyl)methyl]urea
CID 44586473
tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate
CID 86627028
tert-butyl N-[N'-[[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 70651042
tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate (CID 142418414) is tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate is COc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)cc1C/N=C(\NC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate?
The InChIKey is JTOGCOGGMDYOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N3O5S/c1-32(2,3)42-31(38)36-30(37-43(39,40)26-8-6-5-7-9-26)35-20-23-18-27(21-10-14-24(33)15-11-21)28(19-29(23)41-4)22-12-16-25(34)17-13-22/h5-19H,20H2,1-4H3,(H2,35,36,37,38).
What are the key properties of tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate?
tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate has a molecular weight of 640.59 g/mol, XLogP of 7.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate is sourced from PubChem (CID 142418414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).