(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide

C22H21ClN2O4S2 — CID 118413632

IUPAC(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H21ClN2O4S2/c23-20-12-13-21(30-20)31(27,28)25-14-4-7-19(25)22(26)24-15-16-8-10-18(11-9-16)29-17-5-2-1-3-6-17/h1-3,5-6,8-13,19H,4,7,14-15H2,(H,24,26)/t19-/m0/s1
InChIKeyVHMWGPDZOPZBPN-IBGZPJMESA-N
MW477.01 g/mol
LogP4.66
Rot. Bonds7

About (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 118413632) has the molecular formula C22H21ClN2O4S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID118413632
Molecular FormulaC22H21ClN2O4S2
Molecular Weight477.01 g/mol
Exact Mass476.06
IUPAC Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H21ClN2O4S2/c23-20-12-13-21(30-20)31(27,28)25-14-4-7-19(25)22(26)24-15-16-8-10-18(11-9-16)29-17-5-2-1-3-6-17/h1-3,5-6,8-13,19H,4,7,14-15H2,(H,24,26)/t19-/m0/s1
InChIKeyVHMWGPDZOPZBPN-IBGZPJMESA-N
XLogP4.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Chloro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid 4-methoxy-benzylamide
CID 3219684
3-Methyl-N-[(4-propoxyphenyl)methyl]-2-(thiophene-2-sulfonamido)butanamide
CID 16028567
N-[(4-ethoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]thiophene-2-sulfonamide
CID 44443997
N1-(4-methoxybenzyl)-N2-((1-(thiophen-2-ylsulfonyl)pyrrolidin-2-yl)methyl)oxalamide
CID 16829969
2-{1-[(5-Chlorothiophen-2-YL)sulfonyl]piperidin-4-YL}-N-[(4-methoxyphenyl)methyl]acetamide
CID 53118950
2-{1-[(5-Chlorothiophen-2-YL)sulfonyl]piperidin-4-YL}-N-[(3-methoxyphenyl)methyl]acetamide
CID 53118973
N-[[2-(2-fluorophenoxy)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 60271564
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 76287938
(2S)-1-thiophen-3-ylsulfonyl-N-[[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 90247826
(2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 90247844
(2S)-1-thiophen-3-ylsulfonyl-N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide
CID 90247858
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(3-fluoro-4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 90248035

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 118413632) is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is VHMWGPDZOPZBPN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21ClN2O4S2/c23-20-12-13-21(30-20)31(27,28)25-14-4-7-19(25)22(26)24-15-16-8-10-18(11-9-16)29-17-5-2-1-3-6-17/h1-3,5-6,8-13,19H,4,7,14-15H2,(H,24,26)/t19-/m0/s1.
What are the key properties of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 477.01 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118413632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).