3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride

C15H23Cl2N3O4S — CID 120894221

IUPAC3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride
SMILESCOc1c(C(=O)N(C)C)cc(Cl)cc1S(=O)(=O)N1CC(C)C(N)C1.Cl
InChIInChI=1S/C15H22ClN3O4S.ClH/c1-9-7-19(8-12(9)17)24(21,22)13-6-10(16)5-11(14(13)23-4)15(20)18(2)3;/h5-6,9,12H,7-8,17H2,1-4H3;1H
InChIKeyYBGMLSGDYHMISN-UHFFFAOYSA-N
MW412.34 g/mol
LogP1.44
Rot. Bonds4

About 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride

3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride (PubChem CID 120894221) has the molecular formula C15H23Cl2N3O4S and a molecular weight of 412.34 g/mol. Its IUPAC name is 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride
PubChem CID120894221
Molecular FormulaC15H23Cl2N3O4S
Molecular Weight412.34 g/mol
Exact Mass411.08
IUPAC Name3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride
SMILESCOc1c(C(=O)N(C)C)cc(Cl)cc1S(=O)(=O)N1CC(C)C(N)C1.Cl
InChIInChI=1S/C15H22ClN3O4S.ClH/c1-9-7-19(8-12(9)17)24(21,22)13-6-10(16)5-11(14(13)23-4)15(20)18(2)3;/h5-6,9,12H,7-8,17H2,1-4H3;1H
InChIKeyYBGMLSGDYHMISN-UHFFFAOYSA-N
XLogP1.44
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride?
The IUPAC name of 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride (CID 120894221) is 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride.
What is the SMILES notation for 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride?
The canonical SMILES for 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride is COc1c(C(=O)N(C)C)cc(Cl)cc1S(=O)(=O)N1CC(C)C(N)C1.Cl.
What is the InChIKey of 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride?
The InChIKey is YBGMLSGDYHMISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O4S.ClH/c1-9-7-19(8-12(9)17)24(21,22)13-6-10(16)5-11(14(13)23-4)15(20)18(2)3;/h5-6,9,12H,7-8,17H2,1-4H3;1H.
What are the key properties of 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride?
3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride has a molecular weight of 412.34 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 120894221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).