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

C16H17ClN2O4S2 — CID 118467207

IUPAC(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(O)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H17ClN2O4S2/c17-14-7-8-15(24-14)25(22,23)19-9-1-2-13(19)16(21)18-10-11-3-5-12(20)6-4-11/h3-8,13,20H,1-2,9-10H2,(H,18,21)/t13-/m0/s1
InChIKeySIEOPTJHDFQOQP-ZDUSSCGKSA-N
MW400.91 g/mol
LogP2.58
Rot. Bonds5

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

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 118467207) has the molecular formula C16H17ClN2O4S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID118467207
Molecular FormulaC16H17ClN2O4S2
Molecular Weight400.91 g/mol
Exact Mass400.03
IUPAC Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(O)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H17ClN2O4S2/c17-14-7-8-15(24-14)25(22,23)19-9-1-2-13(19)16(21)18-10-11-3-5-12(20)6-4-11/h3-8,13,20H,1-2,9-10H2,(H,18,21)/t13-/m0/s1
InChIKeySIEOPTJHDFQOQP-ZDUSSCGKSA-N
XLogP2.58
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 118413745
(2S)-N-[[4-[(2-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 118413784
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[(3-fluorophenoxy)methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413690
(2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 118413767
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413736
1-(5-chlorothiophene-2-carbonyl)-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 71887117
1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 24672059
1-(5-chlorothiophen-2-yl)sulfonyl-N-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 42937620
1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24663628
1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
CID 24663293
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413611
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614870

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 118467207) is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(O)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is SIEOPTJHDFQOQP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17ClN2O4S2/c17-14-7-8-15(24-14)25(22,23)19-9-1-2-13(19)16(21)18-10-11-3-5-12(20)6-4-11/h3-8,13,20H,1-2,9-10H2,(H,18,21)/t13-/m0/s1.
What are the key properties of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 400.91 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 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-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118467207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).