N-[(3S,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methyl-4-phenylbutyl]-4-methylbenzenesulfonamide

C24H33N3O3S — CID 177436208

IUPACN-[(3S,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methyl-4-phenylbutyl]-4-methylbenzenesulfonamide
SMILESCOC[C@@H]1CCCN1/N=C(\c1ccccc1)[C@@H](C)CCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H33N3O3S/c1-19-11-13-23(14-12-19)31(28,29)25-16-15-20(2)24(21-8-5-4-6-9-21)26-27-17-7-10-22(27)18-30-3/h4-6,8-9,11-14,20,22,25H,7,10,15-18H2,1-3H3/b26-24-/t20-,22-/m0/s1
InChIKeyCGKFBPIYXPUQJG-GCKZEECHSA-N
MW443.61 g/mol
LogP3.81
Rot. Bonds10

About N-[(3S,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methyl-4-phenylbutyl]-4-methylbenzenesulfonamide

N-[(3S,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methyl-4-phenylbutyl]-4-methylbenzenesulfonamide (PubChem CID 177436208) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is N-[(3S,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methyl-4-phenylbutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methyl-4-phenylbutyl]-4-methylbenzenesulfonamide
PubChem CID177436208
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC NameN-[(3S,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methyl-4-phenylbutyl]-4-methylbenzenesulfonamide
SMILESCOC[C@@H]1CCCN1/N=C(\c1ccccc1)[C@@H](C)CCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H33N3O3S/c1-19-11-13-23(14-12-19)31(28,29)25-16-15-20(2)24(21-8-5-4-6-9-21)26-27-17-7-10-22(27)18-30-3/h4-6,8-9,11-14,20,22,25H,7,10,15-18H2,1-3H3/b26-24-/t20-,22-/m0/s1
InChIKeyCGKFBPIYXPUQJG-GCKZEECHSA-N
XLogP3.81
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide
CID 10643569
(E)-1-cyclopenta-2,4-dien-1-yl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylmethanimine
CID 177467304
(2S)-2-(methoxymethyl)-1-(4-phenylphenyl)sulfonylpyrrolidine
CID 74224270
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(2-methylcyclopenta-2,4-dien-1-yl)-1-phenylmethanimine
CID 12977363
N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-N-phenylbutanamide
CID 10067092
4-methyl-N-[2-oxo-2-[3-(phenylmethoxymethyl)piperidin-1-yl]ethyl]benzenesulfonamide
CID 142630178
4-methyl-N-[2-[[2-[2-[(4-methylphenyl)sulfonylamino]ethylimino]-1,2-diphenylethylidene]amino]ethyl]benzenesulfonamide
CID 101498750
4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537799
4-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 47206414
4-phenyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887580
(3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide
CID 94665231
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909281

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methyl-4-phenylbutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3S,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methyl-4-phenylbutyl]-4-methylbenzenesulfonamide (CID 177436208) is N-[(3S,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methyl-4-phenylbutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methyl-4-phenylbutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methyl-4-phenylbutyl]-4-methylbenzenesulfonamide is COC[C@@H]1CCCN1/N=C(\c1ccccc1)[C@@H](C)CCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(3S,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methyl-4-phenylbutyl]-4-methylbenzenesulfonamide?
The InChIKey is CGKFBPIYXPUQJG-GCKZEECHSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-19-11-13-23(14-12-19)31(28,29)25-16-15-20(2)24(21-8-5-4-6-9-21)26-27-17-7-10-22(27)18-30-3/h4-6,8-9,11-14,20,22,25H,7,10,15-18H2,1-3H3/b26-24-/t20-,22-/m0/s1.
What are the key properties of N-[(3S,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methyl-4-phenylbutyl]-4-methylbenzenesulfonamide?
N-[(3S,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methyl-4-phenylbutyl]-4-methylbenzenesulfonamide has a molecular weight of 443.61 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methyl-4-phenylbutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 177436208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).