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

C26H30N4O4S2 — CID 159567263

IUPAC(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide;propanamide
SMILESCCC(N)=O.Cc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cccs2)cc1
InChIInChI=1S/C23H23N3O3S2.C3H7NO/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;1-2-3(4)5/h2-12,14,22,24,26H,13,15H2,1H3,(H,25,27);2H2,1H3,(H2,4,5)/t22-;/m0./s1
InChIKeyMHIYUXHFIBDHRZ-FTBISJDPSA-N
MW526.68 g/mol
LogP3.63
Rot. Bonds9

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

(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide;propanamide (PubChem CID 159567263) has the molecular formula C26H30N4O4S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide;propanamide.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide;propanamide
PubChem CID159567263
Molecular FormulaC26H30N4O4S2
Molecular Weight526.68 g/mol
Exact Mass526.17
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide;propanamide
SMILESCCC(N)=O.Cc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cccs2)cc1
InChIInChI=1S/C23H23N3O3S2.C3H7NO/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;1-2-3(4)5/h2-12,14,22,24,26H,13,15H2,1H3,(H,25,27);2H2,1H3,(H2,4,5)/t22-;/m0./s1
InChIKeyMHIYUXHFIBDHRZ-FTBISJDPSA-N
XLogP3.63
TPSA134.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloropentyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 155169179
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-1-(4-methoxyphenyl)urea
CID 155168532
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 1218122
(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
(2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 137451312
(4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3664086
N-hydroxy-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanamide
CID 11467131
(2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 2564289
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea
CID 155168534
N-[(2S)-1-(2,2-dimethylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbenzenesulfonamide
CID 9180260
(6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3825894

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide;propanamide?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide;propanamide (CID 159567263) is (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide;propanamide.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide;propanamide?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide;propanamide is CCC(N)=O.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;propanamide?
The InChIKey is MHIYUXHFIBDHRZ-FTBISJDPSA-N. The full InChI is InChI=1S/C23H23N3O3S2.C3H7NO/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;1-2-3(4)5/h2-12,14,22,24,26H,13,15H2,1H3,(H,25,27);2H2,1H3,(H2,4,5)/t22-;/m0./s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide;propanamide?
(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)propanamide;propanamide has a molecular weight of 526.68 g/mol, XLogP of 3.63, 9 rotatable bonds, 4 hydrogen bond donors, and 5 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;propanamide is sourced from PubChem (CID 159567263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).