N-[1-(4-amino-5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanesulfonamide

C13H18ClN3O4S — CID 119793545

IUPACN-[1-(4-amino-5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CCC(NS(C)(=O)=O)C1
InChIInChI=1S/C13H18ClN3O4S/c1-21-12-6-11(15)10(14)5-9(12)13(18)17-4-3-8(7-17)16-22(2,19)20/h5-6,8,16H,3-4,7,15H2,1-2H3
InChIKeySQCWRNDRLVSUJD-UHFFFAOYSA-N
MW347.82 g/mol
LogP0.69
Rot. Bonds4

About N-[1-(4-amino-5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanesulfonamide

N-[1-(4-amino-5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 119793545) has the molecular formula C13H18ClN3O4S and a molecular weight of 347.82 g/mol. Its IUPAC name is N-[1-(4-amino-5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(4-amino-5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID119793545
Molecular FormulaC13H18ClN3O4S
Molecular Weight347.82 g/mol
Exact Mass347.07
IUPAC NameN-[1-(4-amino-5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CCC(NS(C)(=O)=O)C1
InChIInChI=1S/C13H18ClN3O4S/c1-21-12-6-11(15)10(14)5-9(12)13(18)17-4-3-8(7-17)16-22(2,19)20/h5-6,8,16H,3-4,7,15H2,1-2H3
InChIKeySQCWRNDRLVSUJD-UHFFFAOYSA-N
XLogP0.69
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-5-chloro-2-methoxyphenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 90104894
(4-amino-5-chloro-2-methoxyphenyl)-(3-aminopiperidin-1-yl)methanone
CID 122080175
N-[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]-N-ethylmethanesulfonamide;hydrochloride
CID 119780867
(4-amino-5-chloro-2-methoxyphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone
CID 119781937
1-(4-amino-5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide;hydrochloride
CID 119673960
N-[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]benzamide;hydrochloride
CID 119698241
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
N-[1-(4-amino-2-chlorobenzoyl)piperidin-3-yl]methanesulfonamide
CID 61107146
(4-amino-5-chloro-2-methoxyphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 119781775
(4-amino-5-chloro-2-methoxyphenyl)-(2-methylmorpholin-4-yl)methanone;hydrochloride
CID 119698736
N-[1-(2,4-dimethoxybenzoyl)piperidin-3-yl]methanesulfonamide
CID 51079114
(4-amino-5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119682788

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-(4-amino-5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanesulfonamide (CID 119793545) is N-[1-(4-amino-5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-(4-amino-5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-(4-amino-5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanesulfonamide is COc1cc(N)c(Cl)cc1C(=O)N1CCC(NS(C)(=O)=O)C1.
What is the InChIKey of N-[1-(4-amino-5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is SQCWRNDRLVSUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4S/c1-21-12-6-11(15)10(14)5-9(12)13(18)17-4-3-8(7-17)16-22(2,19)20/h5-6,8,16H,3-4,7,15H2,1-2H3.
What are the key properties of N-[1-(4-amino-5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanesulfonamide?
N-[1-(4-amino-5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 347.82 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 119793545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).