(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide

C21H27N3O3S2 — CID 124834514

IUPAC(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C21H27N3O3S2/c1-16(24-14-4-6-19(24)20-7-5-15-28-20)21(25)22-17-8-10-18(11-9-17)29(26,27)23-12-2-3-13-23/h5,7-11,15-16,19H,2-4,6,12-14H2,1H3,(H,22,25)/t16-,19-/m0/s1
InChIKeyAECXIYVMYPQEML-LPHOPBHVSA-N
MW433.60 g/mol
LogP3.70
Rot. Bonds6

About (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide

(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide (PubChem CID 124834514) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
PubChem CID124834514
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C21H27N3O3S2/c1-16(24-14-4-6-19(24)20-7-5-15-28-20)21(25)22-17-8-10-18(11-9-17)29(26,27)23-12-2-3-13-23/h5,7-11,15-16,19H,2-4,6,12-14H2,1H3,(H,22,25)/t16-,19-/m0/s1
InChIKeyAECXIYVMYPQEML-LPHOPBHVSA-N
XLogP3.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-phenyl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 9446105
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9166137
(2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 124809702
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 124719171
N-(3,4-difluorophenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide
CID 24506963
(2R)-N-pyrimidin-2-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 124829882
(2R)-N-(3-chlorophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 9446715
(2S)-N-(3-cyanophenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 32735405
(2R)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 11944117
(2S)-N-(2-phenylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 11944077
(2R)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8516869
(2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8718360

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide (CID 124834514) is (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@H]1c1cccs1.
What is the InChIKey of (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide?
The InChIKey is AECXIYVMYPQEML-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-16(24-14-4-6-19(24)20-7-5-15-28-20)21(25)22-17-8-10-18(11-9-17)29(26,27)23-12-2-3-13-23/h5,7-11,15-16,19H,2-4,6,12-14H2,1H3,(H,22,25)/t16-,19-/m0/s1.
What are the key properties of (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide?
(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide has a molecular weight of 433.60 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide is sourced from PubChem (CID 124834514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).