(3S)-3-(benzenesulfonyl)-N-benzylpyrrolidine-1-carboxamide

C18H20N2O3S — CID 97354937

IUPAC(3S)-3-(benzenesulfonyl)-N-benzylpyrrolidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CC[C@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H20N2O3S/c21-18(19-13-15-7-3-1-4-8-15)20-12-11-17(14-20)24(22,23)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,19,21)/t17-/m0/s1
InChIKeyHIJYNLMHCMGFHE-KRWDZBQOSA-N
MW344.44 g/mol
LogP2.44
Rot. Bonds4

About (3S)-3-(benzenesulfonyl)-N-benzylpyrrolidine-1-carboxamide

(3S)-3-(benzenesulfonyl)-N-benzylpyrrolidine-1-carboxamide (PubChem CID 97354937) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (3S)-3-(benzenesulfonyl)-N-benzylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(benzenesulfonyl)-N-benzylpyrrolidine-1-carboxamide
PubChem CID97354937
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(3S)-3-(benzenesulfonyl)-N-benzylpyrrolidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CC[C@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H20N2O3S/c21-18(19-13-15-7-3-1-4-8-15)20-12-11-17(14-20)24(22,23)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,19,21)/t17-/m0/s1
InChIKeyHIJYNLMHCMGFHE-KRWDZBQOSA-N
XLogP2.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzenesulfonyl)-N-benzylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-(benzenesulfonyl)-N-benzylpyrrolidine-1-carboxamide (CID 97354937) is (3S)-3-(benzenesulfonyl)-N-benzylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(benzenesulfonyl)-N-benzylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-(benzenesulfonyl)-N-benzylpyrrolidine-1-carboxamide is O=C(NCc1ccccc1)N1CC[C@H](S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-3-(benzenesulfonyl)-N-benzylpyrrolidine-1-carboxamide?
The InChIKey is HIJYNLMHCMGFHE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-18(19-13-15-7-3-1-4-8-15)20-12-11-17(14-20)24(22,23)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,19,21)/t17-/m0/s1.
What are the key properties of (3S)-3-(benzenesulfonyl)-N-benzylpyrrolidine-1-carboxamide?
(3S)-3-(benzenesulfonyl)-N-benzylpyrrolidine-1-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzenesulfonyl)-N-benzylpyrrolidine-1-carboxamide is sourced from PubChem (CID 97354937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).