N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide

C26H26BrN3O7S2 — CID 25111393

IUPACN-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3c([C@@H](CC(C)(C)O)NS(=O)(=O)c4ccccc4[N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C26H26BrN3O7S2/c1-17-11-13-18(14-12-17)39(36,37)29-16-20(27)25-19(7-6-9-23(25)29)21(15-26(2,3)31)28-38(34,35)24-10-5-4-8-22(24)30(32)33/h4-14,16,21,28,31H,15H2,1-3H3/t21-/m1/s1
InChIKeyFIBVNEBQUXUPST-OAQYLSRUSA-N
MW636.55 g/mol
LogP5.04
Rot. Bonds9

About N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide

N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide (PubChem CID 25111393) has the molecular formula C26H26BrN3O7S2 and a molecular weight of 636.55 g/mol. Its IUPAC name is N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide
PubChem CID25111393
Molecular FormulaC26H26BrN3O7S2
Molecular Weight636.55 g/mol
Exact Mass635.04
IUPAC NameN-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3c([C@@H](CC(C)(C)O)NS(=O)(=O)c4ccccc4[N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C26H26BrN3O7S2/c1-17-11-13-18(14-12-17)39(36,37)29-16-20(27)25-19(7-6-9-23(25)29)21(15-26(2,3)31)28-38(34,35)24-10-5-4-8-22(24)30(32)33/h4-14,16,21,28,31H,15H2,1-3H3/t21-/m1/s1
InChIKeyFIBVNEBQUXUPST-OAQYLSRUSA-N
XLogP5.04
TPSA148.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.55
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate
CID 90443816
methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90443814
3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-nitroindole
CID 118648116
3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
CID 11280729
N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 177410068
N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 42999446
propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55564872
N-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-(2-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 10896792
propan-2-yl 3-[(2-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55434709
N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide
CID 118727445
methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 101487409
N-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide
CID 53253357

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide (CID 25111393) is N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)n2cc(Br)c3c([C@@H](CC(C)(C)O)NS(=O)(=O)c4ccccc4[N+](=O)[O-])cccc32)cc1.
What is the InChIKey of N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide?
The InChIKey is FIBVNEBQUXUPST-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H26BrN3O7S2/c1-17-11-13-18(14-12-17)39(36,37)29-16-20(27)25-19(7-6-9-23(25)29)21(15-26(2,3)31)28-38(34,35)24-10-5-4-8-22(24)30(32)33/h4-14,16,21,28,31H,15H2,1-3H3/t21-/m1/s1.
What are the key properties of N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide?
N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide has a molecular weight of 636.55 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 25111393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).