N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide

C17H24N2O4S — CID 72938812

IUPACN-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N[C@H]1CN(C(C)=O)C[C@@H]1C1CC1
InChIInChI=1S/C17H24N2O4S/c1-11-4-7-16(23-3)17(8-11)24(21,22)18-15-10-19(12(2)20)9-14(15)13-5-6-13/h4,7-8,13-15,18H,5-6,9-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyQGMGJAKDNBFUNE-CABCVRRESA-N
MW352.46 g/mol
LogP1.54
Rot. Bonds5

About N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide

N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 72938812) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID72938812
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC NameN-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N[C@H]1CN(C(C)=O)C[C@@H]1C1CC1
InChIInChI=1S/C17H24N2O4S/c1-11-4-7-16(23-3)17(8-11)24(21,22)18-15-10-19(12(2)20)9-14(15)13-5-6-13/h4,7-8,13-15,18H,5-6,9-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyQGMGJAKDNBFUNE-CABCVRRESA-N
XLogP1.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminocyclopentyl)-2-methoxy-5-methylbenzenesulfonamide
CID 63252483
(2R)-N-cyclopropyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanamide
CID 7393559
(3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 86282932
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-methoxy-5-methylbenzenesulfonamide
CID 66195378
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 114631537
N-cyclohexyl-N-[2-[(2-methoxy-5-methylphenyl)sulfonylamino]ethyl]acetamide
CID 113052998
2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071896
5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide
CID 43108428
2-methoxy-5-methyl-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 110347501
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
N-(cyclohexylmethyl)-2-methoxy-5-methylbenzenesulfonamide
CID 142023630
2-methoxy-5-methyl-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 129433932

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide (CID 72938812) is N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)N[C@H]1CN(C(C)=O)C[C@@H]1C1CC1.
What is the InChIKey of N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is QGMGJAKDNBFUNE-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-11-4-7-16(23-3)17(8-11)24(21,22)18-15-10-19(12(2)20)9-14(15)13-5-6-13/h4,7-8,13-15,18H,5-6,9-10H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide?
N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 352.46 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 72938812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).