N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pyrrolidine-2-carboxamide

C22H26N2O3S — CID 23643997

IUPACN-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)C1CCCN1
InChIInChI=1S/C22H26N2O3S/c25-22(21-12-7-16-23-21)24-19(14-13-18-8-3-1-4-9-18)15-17-28(26,27)20-10-5-2-6-11-20/h1-6,8-11,15,17,19,21,23H,7,12-14,16H2,(H,24,25)/b17-15+/t19-,21?/m0/s1
InChIKeyBGTATSBYSPZUSB-BNWRYQNMSA-N
MW398.53 g/mol
LogP2.84
Rot. Bonds8

About N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pyrrolidine-2-carboxamide

N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pyrrolidine-2-carboxamide (PubChem CID 23643997) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pyrrolidine-2-carboxamide
PubChem CID23643997
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)C1CCCN1
InChIInChI=1S/C22H26N2O3S/c25-22(21-12-7-16-23-21)24-19(14-13-18-8-3-1-4-9-18)15-17-28(26,27)20-10-5-2-6-11-20/h1-6,8-11,15,17,19,21,23H,7,12-14,16H2,(H,24,25)/b17-15+/t19-,21?/m0/s1
InChIKeyBGTATSBYSPZUSB-BNWRYQNMSA-N
XLogP2.84
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pyrrolidine-2-carboxamide (CID 23643997) is N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pyrrolidine-2-carboxamide is O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)C1CCCN1.
What is the InChIKey of N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is BGTATSBYSPZUSB-BNWRYQNMSA-N. The full InChI is InChI=1S/C22H26N2O3S/c25-22(21-12-7-16-23-21)24-19(14-13-18-8-3-1-4-9-18)15-17-28(26,27)20-10-5-2-6-11-20/h1-6,8-11,15,17,19,21,23H,7,12-14,16H2,(H,24,25)/b17-15+/t19-,21?/m0/s1.
What are the key properties of N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pyrrolidine-2-carboxamide?
N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23643997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).