2-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzenesulfonamide

C16H21ClN6O2S — CID 119099660

IUPAC2-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzenesulfonamide
SMILESCN(C)c1nc(CNS(=O)(=O)c2ccccc2Cl)nc(N2CCCC2)n1
InChIInChI=1S/C16H21ClN6O2S/c1-22(2)15-19-14(20-16(21-15)23-9-5-6-10-23)11-18-26(24,25)13-8-4-3-7-12(13)17/h3-4,7-8,18H,5-6,9-11H2,1-2H3
InChIKeyLRWPWVMKHWXLKZ-UHFFFAOYSA-N
MW396.90 g/mol
LogP1.67
Rot. Bonds6

About 2-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzenesulfonamide

2-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzenesulfonamide (PubChem CID 119099660) has the molecular formula C16H21ClN6O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzenesulfonamide
PubChem CID119099660
Molecular FormulaC16H21ClN6O2S
Molecular Weight396.90 g/mol
Exact Mass396.11
IUPAC Name2-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzenesulfonamide
SMILESCN(C)c1nc(CNS(=O)(=O)c2ccccc2Cl)nc(N2CCCC2)n1
InChIInChI=1S/C16H21ClN6O2S/c1-22(2)15-19-14(20-16(21-15)23-9-5-6-10-23)11-18-26(24,25)13-8-4-3-7-12(13)17/h3-4,7-8,18H,5-6,9-11H2,1-2H3
InChIKeyLRWPWVMKHWXLKZ-UHFFFAOYSA-N
XLogP1.67
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzenesulfonamide (CID 119099660) is 2-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzenesulfonamide is CN(C)c1nc(CNS(=O)(=O)c2ccccc2Cl)nc(N2CCCC2)n1.
What is the InChIKey of 2-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzenesulfonamide?
The InChIKey is LRWPWVMKHWXLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6O2S/c1-22(2)15-19-14(20-16(21-15)23-9-5-6-10-23)11-18-26(24,25)13-8-4-3-7-12(13)17/h3-4,7-8,18H,5-6,9-11H2,1-2H3.
What are the key properties of 2-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzenesulfonamide?
2-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzenesulfonamide has a molecular weight of 396.90 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 119099660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).