N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide

C25H23N3O3S — CID 10837063

IUPACN-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide
SMILESCc1cccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C#N)c4)C3=O)cc2)c1
InChIInChI=1S/C25H23N3O3S/c1-18-4-2-7-22(14-18)21-8-10-23(11-9-21)32(30,31)27-24-12-13-28(25(24)29)17-20-6-3-5-19(15-20)16-26/h2-11,14-15,24,27H,12-13,17H2,1H3/t24-/m0/s1
InChIKeyRVVJCPOLMQPTIQ-DEOSSOPVSA-N
MW445.54 g/mol
LogP3.61
Rot. Bonds6

About N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide

N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide (PubChem CID 10837063) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide
PubChem CID10837063
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC NameN-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide
SMILESCc1cccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C#N)c4)C3=O)cc2)c1
InChIInChI=1S/C25H23N3O3S/c1-18-4-2-7-22(14-18)21-8-10-23(11-9-21)32(30,31)27-24-12-13-28(25(24)29)17-20-6-3-5-19(15-20)16-26/h2-11,14-15,24,27H,12-13,17H2,1H3/t24-/m0/s1
InChIKeyRVVJCPOLMQPTIQ-DEOSSOPVSA-N
XLogP3.61
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide?
The IUPAC name of N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide (CID 10837063) is N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide is Cc1cccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C#N)c4)C3=O)cc2)c1.
What is the InChIKey of N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide?
The InChIKey is RVVJCPOLMQPTIQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-18-4-2-7-22(14-18)21-8-10-23(11-9-21)32(30,31)27-24-12-13-28(25(24)29)17-20-6-3-5-19(15-20)16-26/h2-11,14-15,24,27H,12-13,17H2,1H3/t24-/m0/s1.
What are the key properties of N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide?
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide has a molecular weight of 445.54 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 10837063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).