(3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C25H33ClN2O6S — CID 129423466

IUPAC(3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)NCCC(C)C)cc(OC)c1OC
InChIInChI=1S/C25H33ClN2O6S/c1-16(2)10-11-27-25(29)21-15-28(35(30,31)19-8-6-18(26)7-9-19)14-20(21)17-12-22(32-3)24(34-5)23(13-17)33-4/h6-9,12-13,16,20-21H,10-11,14-15H2,1-5H3,(H,27,29)/t20-,21+/m0/s1
InChIKeyZBJURVDDYZOGII-LEWJYISDSA-N
MW525.07 g/mol
LogP3.93
Rot. Bonds10

About (3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

(3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 129423466) has the molecular formula C25H33ClN2O6S and a molecular weight of 525.07 g/mol. Its IUPAC name is (3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID129423466
Molecular FormulaC25H33ClN2O6S
Molecular Weight525.07 g/mol
Exact Mass524.17
IUPAC Name(3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)NCCC(C)C)cc(OC)c1OC
InChIInChI=1S/C25H33ClN2O6S/c1-16(2)10-11-27-25(29)21-15-28(35(30,31)19-8-6-18(26)7-9-19)14-20(21)17-12-22(32-3)24(34-5)23(13-17)33-4/h6-9,12-13,16,20-21H,10-11,14-15H2,1-5H3,(H,27,29)/t20-,21+/m0/s1
InChIKeyZBJURVDDYZOGII-LEWJYISDSA-N
XLogP3.93
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.07
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1-(4-chlorobenzoyl)-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150093
(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-(2,3-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 129426539
(3S,4R)-1-(benzenesulfonyl)-N-(3-methylbutyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 129427375
(3R,4S)-1-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149402
1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680578
(3R,4S)-1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149957
1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681461
(3S,4S)-1-(4-chlorobenzoyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149868
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methylbutyl)piperidine-3-carboxamide
CID 3671861
N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826329
(3R,4S)-1-(3-chlorobenzoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149993
1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42826803

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 129423466) is (3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is COc1cc([C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)NCCC(C)C)cc(OC)c1OC.
What is the InChIKey of (3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is ZBJURVDDYZOGII-LEWJYISDSA-N. The full InChI is InChI=1S/C25H33ClN2O6S/c1-16(2)10-11-27-25(29)21-15-28(35(30,31)19-8-6-18(26)7-9-19)14-20(21)17-12-22(32-3)24(34-5)23(13-17)33-4/h6-9,12-13,16,20-21H,10-11,14-15H2,1-5H3,(H,27,29)/t20-,21+/m0/s1.
What are the key properties of (3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 525.07 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 129423466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).