(3S,4S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide

C18H26FN3O4S — CID 91910111

IUPAC(3S,4S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N1C[C@@H](C(N)=O)[C@H](C2CCN(C)CC2)C1
InChIInChI=1S/C18H26FN3O4S/c1-21-7-5-12(6-8-21)14-10-22(11-15(14)18(20)23)27(24,25)17-9-13(19)3-4-16(17)26-2/h3-4,9,12,14-15H,5-8,10-11H2,1-2H3,(H2,20,23)/t14-,15+/m0/s1
InChIKeyJWQZVFWHCYVKLO-LSDHHAIUSA-N
MW399.49 g/mol
LogP0.90
Rot. Bonds5

About (3S,4S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide

(3S,4S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 91910111) has the molecular formula C18H26FN3O4S and a molecular weight of 399.49 g/mol. Its IUPAC name is (3S,4S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID91910111
Molecular FormulaC18H26FN3O4S
Molecular Weight399.49 g/mol
Exact Mass399.16
IUPAC Name(3S,4S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N1C[C@@H](C(N)=O)[C@H](C2CCN(C)CC2)C1
InChIInChI=1S/C18H26FN3O4S/c1-21-7-5-12(6-8-21)14-10-22(11-15(14)18(20)23)27(24,25)17-9-13(19)3-4-16(17)26-2/h3-4,9,12,14-15H,5-8,10-11H2,1-2H3,(H2,20,23)/t14-,15+/m0/s1
InChIKeyJWQZVFWHCYVKLO-LSDHHAIUSA-N
XLogP0.90
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide (CID 91910111) is (3S,4S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide is COc1ccc(F)cc1S(=O)(=O)N1C[C@@H](C(N)=O)[C@H](C2CCN(C)CC2)C1.
What is the InChIKey of (3S,4S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is JWQZVFWHCYVKLO-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H26FN3O4S/c1-21-7-5-12(6-8-21)14-10-22(11-15(14)18(20)23)27(24,25)17-9-13(19)3-4-16(17)26-2/h3-4,9,12,14-15H,5-8,10-11H2,1-2H3,(H2,20,23)/t14-,15+/m0/s1.
What are the key properties of (3S,4S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91910111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).