4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid

C43H44N4O6S2 — CID 159239888

IUPAC4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)O)c(-c4ccccc4)c3c2)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C25H24N2O4S.C18H20N2O2S/c1-25(2,3)17-9-12-19(13-10-17)32(30,31)27-18-11-14-21-20(15-18)22(23(26-21)24(28)29)16-7-5-4-6-8-16;1-18(2,3)14-4-7-16(8-5-14)23(21,22)20-15-6-9-17-13(12-15)10-11-19-17/h4-15,26-27H,1-3H3,(H,28,29);4-12,19-20H,1-3H3
InChIKeyKTYHHPDZSUIFHW-UHFFFAOYSA-N
MW776.98 g/mol
LogP9.90
Rot. Bonds8

About 4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid

4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid (PubChem CID 159239888) has the molecular formula C43H44N4O6S2 and a molecular weight of 776.98 g/mol. Its IUPAC name is 4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid
PubChem CID159239888
Molecular FormulaC43H44N4O6S2
Molecular Weight776.98 g/mol
Exact Mass776.27
IUPAC Name4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)O)c(-c4ccccc4)c3c2)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C25H24N2O4S.C18H20N2O2S/c1-25(2,3)17-9-12-19(13-10-17)32(30,31)27-18-11-14-21-20(15-18)22(23(26-21)24(28)29)16-7-5-4-6-8-16;1-18(2,3)14-4-7-16(8-5-14)23(21,22)20-15-6-9-17-13(12-15)10-11-19-17/h4-15,26-27H,1-3H3,(H,28,29);4-12,19-20H,1-3H3
InChIKeyKTYHHPDZSUIFHW-UHFFFAOYSA-N
XLogP9.90
TPSA161.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 59.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-3-phenyl-5-(quinolin-8-ylsulfonylamino)indole-2-carboxylic acid
CID 44396966
3-[[6-[1-(p-Tolylsulfonyl)indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 146000353
5-{[(4-tert-butylphenyl)sulfonyl]amino}-1-methyl-3-phenyl-1H-indole-2-carboxylic Acid
CID 11305770
1-benzyl-3-phenyl-5-[(quinolin-8-ylsulfonyl)amino]-1H-indole-2-carboxylic Acid
CID 11410040
1-Hydroxy-6-(4-indol-1-ylsulfonylphenyl)indole-2-carboxylic acid
CID 57393259
1-Benzyl-5-(biphenyl-4-sulfonylamino)-3-phenyl-1H-indole-2-carboxylic acid
CID 11203757
1-Benzyl-5-(4-tert-butyl-benzenesulfonylamino)-3-phenyl-1H-indole-2-carboxylic acid
CID 11261201
5-Benzenesulfonylamino-1-biphenyl-4-ylmethyl-3-phenyl-1H-indole-2-carboxylic acid
CID 11261480
1-Methyl-3-phenyl-5-[(4-phenylphenyl)sulfonylamino]indole-2-carboxylic acid
CID 11443061
1-Benzyl-5-(biphenyl-4-sulfonylamino)-1H-indole-2-carboxylic acid
CID 44397007
5-[(4-tert-butylphenyl)sulfonylamino]-1H-indole-2-carboxylic acid
CID 140502034
4-ethyl-5-(1H-indol-4-yl)-3-phenyl-1H-pyrrole-2-carboxylic acid
CID 146350115

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid?
The IUPAC name of 4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid (CID 159239888) is 4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)O)c(-c4ccccc4)c3c2)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]ccc3c2)cc1.
What is the InChIKey of 4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid?
The InChIKey is KTYHHPDZSUIFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S.C18H20N2O2S/c1-25(2,3)17-9-12-19(13-10-17)32(30,31)27-18-11-14-21-20(15-18)22(23(26-21)24(28)29)16-7-5-4-6-8-16;1-18(2,3)14-4-7-16(8-5-14)23(21,22)20-15-6-9-17-13(12-15)10-11-19-17/h4-15,26-27H,1-3H3,(H,28,29);4-12,19-20H,1-3H3.
What are the key properties of 4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid?
4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid has a molecular weight of 776.98 g/mol, XLogP of 9.90, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 159239888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).