(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide

C23H23N3O3S2 — CID 155168420

IUPAC(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cccs2)cc1
InChIInChI=1S/C23H23N3O3S2/c1-16-8-10-19(11-9-16)31(28,29)26-22(23(27)25-15-18-5-4-12-30-18)13-17-14-24-21-7-3-2-6-20(17)21/h2-12,14,22,24,26H,13,15H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyJQRBHFSIAVTPMT-QFIPXVFZSA-N
MW453.59 g/mol
LogP3.74
Rot. Bonds8

About (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide

(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 155168420) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID155168420
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cccs2)cc1
InChIInChI=1S/C23H23N3O3S2/c1-16-8-10-19(11-9-16)31(28,29)26-22(23(27)25-15-18-5-4-12-30-18)13-17-14-24-21-7-3-2-6-20(17)21/h2-12,14,22,24,26H,13,15H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyJQRBHFSIAVTPMT-QFIPXVFZSA-N
XLogP3.74
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide (CID 155168420) is (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cccs2)cc1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is JQRBHFSIAVTPMT-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-16-8-10-19(11-9-16)31(28,29)26-22(23(27)25-15-18-5-4-12-30-18)13-17-14-24-21-7-3-2-6-20(17)21/h2-12,14,22,24,26H,13,15H2,1H3,(H,25,27)/t22-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide?
(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 453.59 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 155168420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).