(2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C21H27N3O4S — CID 7509820

IUPAC(2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCCOc1ccccc1N[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H27N3O4S/c1-3-28-20-9-5-4-8-19(20)22-16(2)21(25)23-17-10-12-18(13-11-17)29(26,27)24-14-6-7-15-24/h4-5,8-13,16,22H,3,6-7,14-15H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyKTPUJBSFOWKMPR-INIZCTEOSA-N
MW417.53 g/mol
LogP3.31
Rot. Bonds8

About (2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 7509820) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID7509820
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name(2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCCOc1ccccc1N[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H27N3O4S/c1-3-28-20-9-5-4-8-19(20)22-16(2)21(25)23-17-10-12-18(13-11-17)29(26,27)24-14-6-7-15-24/h4-5,8-13,16,22H,3,6-7,14-15H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyKTPUJBSFOWKMPR-INIZCTEOSA-N
XLogP3.31
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-methoxy-3-pyridinyl)amino]-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
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(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9493947
(2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41157437
(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[4-(2,2,2-trifluoroethoxy)anilino]propanamide
CID 42119298
2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1015338
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide
CID 43885116
3,4,5-triethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 1077830
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 35573931
2-(1,2-dihydroacenaphthylen-5-ylamino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24562475
2-[1-(2-chlorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55352204
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 21372080
2-(2,5-diethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 7509820) is (2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is CCOc1ccccc1N[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is KTPUJBSFOWKMPR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-28-20-9-5-4-8-19(20)22-16(2)21(25)23-17-10-12-18(13-11-17)29(26,27)24-14-6-7-15-24/h4-5,8-13,16,22H,3,6-7,14-15H2,1-2H3,(H,23,25)/t16-/m0/s1.
What are the key properties of (2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 417.53 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 7509820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).