3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide

C18H24ClN5O2S — CID 122320356

IUPAC3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cnc(N3CCCCC3)nc2N(C)C)cc1Cl
InChIInChI=1S/C18H24ClN5O2S/c1-13-7-8-14(11-15(13)19)27(25,26)22-16-12-20-18(21-17(16)23(2)3)24-9-5-4-6-10-24/h7-8,11-12,22H,4-6,9-10H2,1-3H3
InChIKeyOMOKPFJDEIBOCV-UHFFFAOYSA-N
MW409.94 g/mol
LogP3.30
Rot. Bonds5

About 3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide

3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide (PubChem CID 122320356) has the molecular formula C18H24ClN5O2S and a molecular weight of 409.94 g/mol. Its IUPAC name is 3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide
PubChem CID122320356
Molecular FormulaC18H24ClN5O2S
Molecular Weight409.94 g/mol
Exact Mass409.13
IUPAC Name3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cnc(N3CCCCC3)nc2N(C)C)cc1Cl
InChIInChI=1S/C18H24ClN5O2S/c1-13-7-8-14(11-15(13)19)27(25,26)22-16-12-20-18(21-17(16)23(2)3)24-9-5-4-6-10-24/h7-8,11-12,22H,4-6,9-10H2,1-3H3
InChIKeyOMOKPFJDEIBOCV-UHFFFAOYSA-N
XLogP3.30
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dichloro-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzenesulfonamide
CID 91969195
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-piperidin-1-ylpyrimidin-5-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 122320326
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-piperidin-1-ylpyrimidin-5-yl]-1-(4-methylphenyl)methanesulfonamide
CID 122320340
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]-1-(3-methylphenyl)methanesulfonamide
CID 122320320
3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122352175
1-(2-chlorophenyl)-3-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]urea
CID 71807700
N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-1-(2-fluorophenyl)methanesulfonamide
CID 122320338

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide (CID 122320356) is 3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cnc(N3CCCCC3)nc2N(C)C)cc1Cl.
What is the InChIKey of 3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide?
The InChIKey is OMOKPFJDEIBOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O2S/c1-13-7-8-14(11-15(13)19)27(25,26)22-16-12-20-18(21-17(16)23(2)3)24-9-5-4-6-10-24/h7-8,11-12,22H,4-6,9-10H2,1-3H3.
What are the key properties of 3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide?
3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide has a molecular weight of 409.94 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 122320356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).