[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate

C31H29N3O5S — CID 68850374

IUPAC[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(OC(=O)Nc4ccc(O)cc4)c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C31H29N3O5S/c1-31(2,3)21-9-16-25(17-10-21)40(37,38)34-23-13-18-27-26(19-23)28(20-7-5-4-6-8-20)29(33-27)39-30(36)32-22-11-14-24(35)15-12-22/h4-19,33-35H,1-3H3,(H,32,36)
InChIKeyJKFJSVPUAQCFCP-UHFFFAOYSA-N
MW555.66 g/mol
LogP7.25
Rot. Bonds6

About [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate

[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate (PubChem CID 68850374) has the molecular formula C31H29N3O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate.

Molecular Properties

Compound Name[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate
PubChem CID68850374
Molecular FormulaC31H29N3O5S
Molecular Weight555.66 g/mol
Exact Mass555.18
IUPAC Name[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(OC(=O)Nc4ccc(O)cc4)c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C31H29N3O5S/c1-31(2,3)21-9-16-25(17-10-21)40(37,38)34-23-13-18-27-26(19-23)28(20-7-5-4-6-8-20)29(33-27)39-30(36)32-22-11-14-24(35)15-12-22/h4-19,33-35H,1-3H3,(H,32,36)
InChIKeyJKFJSVPUAQCFCP-UHFFFAOYSA-N
XLogP7.25
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-carbamoylphenyl)carbamate
CID 68849422
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-[4-(dimethylamino)phenyl]carbamate
CID 68848710
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-cyanophenyl)carbamate
CID 68849911
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate
CID 68849323
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-pyridin-3-ylcarbamate
CID 68849123
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(6-methyl-2-pyridinyl)carbamate
CID 68847536
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-benzylcarbamate
CID 68848009
[5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylphenyl)-1H-indol-2-yl] N-pyridin-4-ylcarbamate
CID 68852470
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(2-hydroxypropyl)carbamate
CID 68849507
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-quinolin-5-ylcarbamate
CID 68848078
[5-[(4-tert-butylphenyl)sulfamoyl]-3-phenyl-1H-indol-2-yl] N-(2-hydroxypropyl)carbamate
CID 69178515
[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl] N-(2-hydroxyethyl)carbamate
CID 68851620

Frequently Asked Questions

What is the IUPAC name of [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate?
The IUPAC name of [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate (CID 68850374) is [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate.
What is the SMILES notation for [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate?
The canonical SMILES for [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(OC(=O)Nc4ccc(O)cc4)c(-c4ccccc4)c3c2)cc1.
What is the InChIKey of [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate?
The InChIKey is JKFJSVPUAQCFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5S/c1-31(2,3)21-9-16-25(17-10-21)40(37,38)34-23-13-18-27-26(19-23)28(20-7-5-4-6-8-20)29(33-27)39-30(36)32-22-11-14-24(35)15-12-22/h4-19,33-35H,1-3H3,(H,32,36).
What are the key properties of [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate?
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate has a molecular weight of 555.66 g/mol, XLogP of 7.25, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate is sourced from PubChem (CID 68850374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).