3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide

C16H19Cl2N5O2S — CID 91969195

IUPAC3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide
SMILESCN(C)c1nc(N2CCCC2)ncc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2N5O2S/c1-22(2)15-14(10-19-16(20-15)23-7-3-4-8-23)21-26(24,25)11-5-6-12(17)13(18)9-11/h5-6,9-10,21H,3-4,7-8H2,1-2H3
InChIKeyADHGJYZCMGDINT-UHFFFAOYSA-N
MW416.33 g/mol
LogP3.25
Rot. Bonds5

About 3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide

3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide (PubChem CID 91969195) has the molecular formula C16H19Cl2N5O2S and a molecular weight of 416.33 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide
PubChem CID91969195
Molecular FormulaC16H19Cl2N5O2S
Molecular Weight416.33 g/mol
Exact Mass415.06
IUPAC Name3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide
SMILESCN(C)c1nc(N2CCCC2)ncc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2N5O2S/c1-22(2)15-14(10-19-16(20-15)23-7-3-4-8-23)21-26(24,25)11-5-6-12(17)13(18)9-11/h5-6,9-10,21H,3-4,7-8H2,1-2H3
InChIKeyADHGJYZCMGDINT-UHFFFAOYSA-N
XLogP3.25
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide
CID 122320356
4-bromo-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]benzenesulfonamide
CID 122320377
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-nitrobenzenesulfonamide
CID 122320379
N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 122320596
N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 122320602
N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122320087
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 122320326
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-1-(4-methylphenyl)methanesulfonamide
CID 122320340
1-(2-chlorophenyl)-3-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]urea
CID 71807700
5-[(3,4-dichlorophenyl)sulfonylamino]-6-(dimethylamino)pyridine-3-carboxylic acid
CID 53056875
N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122320617
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-1-(3-methylphenyl)methanesulfonamide
CID 122320320

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide (CID 91969195) is 3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide is CN(C)c1nc(N2CCCC2)ncc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide?
The InChIKey is ADHGJYZCMGDINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5O2S/c1-22(2)15-14(10-19-16(20-15)23-7-3-4-8-23)21-26(24,25)11-5-6-12(17)13(18)9-11/h5-6,9-10,21H,3-4,7-8H2,1-2H3.
What are the key properties of 3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide?
3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide has a molecular weight of 416.33 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 91969195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).