3-[[(3S)-2-oxo-3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide

C24H24N4O3S — CID 10694772

IUPAC3-[[(3S)-2-oxo-3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIInChI=1S/C24H24N4O3S/c25-23(26)20-8-4-5-17(15-20)16-28-14-13-22(24(28)29)27-32(30,31)21-11-9-19(10-12-21)18-6-2-1-3-7-18/h1-12,15,22,27H,13-14,16H2,(H3,25,26)/t22-/m0/s1
InChIKeyWQWOHPVWTNJMHH-QFIPXVFZSA-N
MW448.55 g/mol
LogP2.72
Rot. Bonds7

About 3-[[(3S)-2-oxo-3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide

3-[[(3S)-2-oxo-3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 10694772) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[[(3S)-2-oxo-3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3S)-2-oxo-3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID10694772
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name3-[[(3S)-2-oxo-3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIInChI=1S/C24H24N4O3S/c25-23(26)20-8-4-5-17(15-20)16-28-14-13-22(24(28)29)27-32(30,31)21-11-9-19(10-12-21)18-6-2-1-3-7-18/h1-12,15,22,27H,13-14,16H2,(H3,25,26)/t22-/m0/s1
InChIKeyWQWOHPVWTNJMHH-QFIPXVFZSA-N
XLogP2.72
TPSA116.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[(3S)-2-oxo-3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine
CID 178051
(2,4,6-Triisopropyl-Phenylsulfonyl-L-(3-Amidino-Phenylalanine))-Piperazine-N'-Beta-Alanine
CID 5289531
N-alpha-(2-Naphthylsulfonyl)-3-amidino-L-phenylalanine piperazide
CID 446606
3-[(S)-3-(Naphthalene-2-sulfonylamino)-2-oxo-pyrrolidin-1-ylmethyl]-benzamidine
CID 10574241
3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalene-2-sulfonamido)-3-oxopropyl]benzene-1-carboximidamide
CID 11577055
US8569313, Inhibitor 16
CID 44569667
4-Tapap
CID 133476
3-[(2s)-2-{[(4-Methylphenyl)sulfonyl]amino}-3-Oxo-3-Piperidin-1-Ylpropyl]benzenecarboximidamide
CID 447889
3-Amidinophenylalanine deriv., 22
CID 11563457
3-[(2S)-3-[4-(3-aminopropyl)piperidin-1-yl]-2-(naphthalene-2-sulfonamido)-3-oxopropyl]benzene-1-carboximidamide
CID 11569930
3-Amidinophenylalanine deriv., 47
CID 11570580
3-Amidinophenylalanine deriv., 23
CID 11577968

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-2-oxo-3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(3S)-2-oxo-3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 10694772) is 3-[[(3S)-2-oxo-3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(3S)-2-oxo-3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(3S)-2-oxo-3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-2-oxo-3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is WQWOHPVWTNJMHH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N4O3S/c25-23(26)20-8-4-5-17(15-20)16-28-14-13-22(24(28)29)27-32(30,31)21-11-9-19(10-12-21)18-6-2-1-3-7-18/h1-12,15,22,27H,13-14,16H2,(H3,25,26)/t22-/m0/s1.
What are the key properties of 3-[[(3S)-2-oxo-3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-[[(3S)-2-oxo-3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 448.55 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-2-oxo-3-[(4-phenylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 10694772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).