tert-butyl N-[1-(4-methylphenyl)sulfonyl-6,6-diphenyl-7H-indazol-3-yl]carbamate

C31H31N3O4S — CID 86594005

IUPACtert-butyl N-[1-(4-methylphenyl)sulfonyl-6,6-diphenyl-7H-indazol-3-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2nc(NC(=O)OC(C)(C)C)c3c2CC(c2ccccc2)(c2ccccc2)C=C3)cc1
InChIInChI=1S/C31H31N3O4S/c1-22-15-17-25(18-16-22)39(36,37)34-27-21-31(23-11-7-5-8-12-23,24-13-9-6-10-14-24)20-19-26(27)28(33-34)32-29(35)38-30(2,3)4/h5-20H,21H2,1-4H3,(H,32,33,35)
InChIKeyXIZSKCNRRXMJPL-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.33
Rot. Bonds5

About tert-butyl N-[1-(4-methylphenyl)sulfonyl-6,6-diphenyl-7H-indazol-3-yl]carbamate

tert-butyl N-[1-(4-methylphenyl)sulfonyl-6,6-diphenyl-7H-indazol-3-yl]carbamate (PubChem CID 86594005) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methylphenyl)sulfonyl-6,6-diphenyl-7H-indazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-methylphenyl)sulfonyl-6,6-diphenyl-7H-indazol-3-yl]carbamate
PubChem CID86594005
Molecular FormulaC31H31N3O4S
Molecular Weight541.67 g/mol
Exact Mass541.20
IUPAC Nametert-butyl N-[1-(4-methylphenyl)sulfonyl-6,6-diphenyl-7H-indazol-3-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2nc(NC(=O)OC(C)(C)C)c3c2CC(c2ccccc2)(c2ccccc2)C=C3)cc1
InChIInChI=1S/C31H31N3O4S/c1-22-15-17-25(18-16-22)39(36,37)34-27-21-31(23-11-7-5-8-12-23,24-13-9-6-10-14-24)20-19-26(27)28(33-34)32-29(35)38-30(2,3)4/h5-20H,21H2,1-4H3,(H,32,33,35)
InChIKeyXIZSKCNRRXMJPL-UHFFFAOYSA-N
XLogP6.33
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 10342190
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate
CID 142504316
1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclobutyl-N-methoxymethanimine;6,6-bis(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-7H-indazol-3-amine
CID 157348650
1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid
CID 118520367
tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate
CID 164726165
tert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate
CID 160555634
(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 6455010
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
methyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 102480024

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-methylphenyl)sulfonyl-6,6-diphenyl-7H-indazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-methylphenyl)sulfonyl-6,6-diphenyl-7H-indazol-3-yl]carbamate (CID 86594005) is tert-butyl N-[1-(4-methylphenyl)sulfonyl-6,6-diphenyl-7H-indazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-methylphenyl)sulfonyl-6,6-diphenyl-7H-indazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-methylphenyl)sulfonyl-6,6-diphenyl-7H-indazol-3-yl]carbamate is Cc1ccc(S(=O)(=O)n2nc(NC(=O)OC(C)(C)C)c3c2CC(c2ccccc2)(c2ccccc2)C=C3)cc1.
What is the InChIKey of tert-butyl N-[1-(4-methylphenyl)sulfonyl-6,6-diphenyl-7H-indazol-3-yl]carbamate?
The InChIKey is XIZSKCNRRXMJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-22-15-17-25(18-16-22)39(36,37)34-27-21-31(23-11-7-5-8-12-23,24-13-9-6-10-14-24)20-19-26(27)28(33-34)32-29(35)38-30(2,3)4/h5-20H,21H2,1-4H3,(H,32,33,35).
What are the key properties of tert-butyl N-[1-(4-methylphenyl)sulfonyl-6,6-diphenyl-7H-indazol-3-yl]carbamate?
tert-butyl N-[1-(4-methylphenyl)sulfonyl-6,6-diphenyl-7H-indazol-3-yl]carbamate has a molecular weight of 541.67 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-methylphenyl)sulfonyl-6,6-diphenyl-7H-indazol-3-yl]carbamate is sourced from PubChem (CID 86594005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).