N-[1-(1H-indol-3-yl)butan-2-yl]-5-methoxy-2-[(4-methylphenyl)sulfonylamino]benzamide

C27H29N3O4S — CID 58892042

IUPACN-[1-(1H-indol-3-yl)butan-2-yl]-5-methoxy-2-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cc(OC)ccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H29N3O4S/c1-4-20(15-19-17-28-25-8-6-5-7-23(19)25)29-27(31)24-16-21(34-3)11-14-26(24)30-35(32,33)22-12-9-18(2)10-13-22/h5-14,16-17,20,28,30H,4,15H2,1-3H3,(H,29,31)
InChIKeyBSKGXWJLJQEAOF-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.04
Rot. Bonds9

About N-[1-(1H-indol-3-yl)butan-2-yl]-5-methoxy-2-[(4-methylphenyl)sulfonylamino]benzamide

N-[1-(1H-indol-3-yl)butan-2-yl]-5-methoxy-2-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 58892042) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)butan-2-yl]-5-methoxy-2-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)butan-2-yl]-5-methoxy-2-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID58892042
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-[1-(1H-indol-3-yl)butan-2-yl]-5-methoxy-2-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cc(OC)ccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H29N3O4S/c1-4-20(15-19-17-28-25-8-6-5-7-23(19)25)29-27(31)24-16-21(34-3)11-14-26(24)30-35(32,33)22-12-9-18(2)10-13-22/h5-14,16-17,20,28,30H,4,15H2,1-3H3,(H,29,31)
InChIKeyBSKGXWJLJQEAOF-UHFFFAOYSA-N
XLogP5.04
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-N-[1-(5-methylfuran-2-yl)propyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 58892062
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methoxy-5-(3-methoxyphenyl)benzamide
CID 58831850
5-methoxy-2-[(4-methylphenyl)sulfonylamino]-N-[1-(6-methyl-3-pyridinyl)propyl]benzamide
CID 58892006
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 134909144
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 92672317
2-[(4-ethoxyphenyl)sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 29239688
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea
CID 155168534
(4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3664086
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-1-(4-methoxyphenyl)urea
CID 155168532
(2R)-3-(1H-indol-3-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 6958099
2-(3-ethylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-methoxyquinoline-4-carboxamide
CID 58832071

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)butan-2-yl]-5-methoxy-2-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[1-(1H-indol-3-yl)butan-2-yl]-5-methoxy-2-[(4-methylphenyl)sulfonylamino]benzamide (CID 58892042) is N-[1-(1H-indol-3-yl)butan-2-yl]-5-methoxy-2-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)butan-2-yl]-5-methoxy-2-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)butan-2-yl]-5-methoxy-2-[(4-methylphenyl)sulfonylamino]benzamide is CCC(Cc1c[nH]c2ccccc12)NC(=O)c1cc(OC)ccc1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[1-(1H-indol-3-yl)butan-2-yl]-5-methoxy-2-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is BSKGXWJLJQEAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-4-20(15-19-17-28-25-8-6-5-7-23(19)25)29-27(31)24-16-21(34-3)11-14-26(24)30-35(32,33)22-12-9-18(2)10-13-22/h5-14,16-17,20,28,30H,4,15H2,1-3H3,(H,29,31).
What are the key properties of N-[1-(1H-indol-3-yl)butan-2-yl]-5-methoxy-2-[(4-methylphenyl)sulfonylamino]benzamide?
N-[1-(1H-indol-3-yl)butan-2-yl]-5-methoxy-2-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 491.61 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-3-yl)butan-2-yl]-5-methoxy-2-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 58892042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).