3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide

C16H19ClN4O2S — CID 122352175

IUPAC3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccnc(N3CCCC3)n2)cc1Cl
InChIInChI=1S/C16H19ClN4O2S/c1-12-4-5-14(10-15(12)17)24(22,23)19-11-13-6-7-18-16(20-13)21-8-2-3-9-21/h4-7,10,19H,2-3,8-9,11H2,1H3
InChIKeyAYINQBYRZSPIBO-UHFFFAOYSA-N
MW366.87 g/mol
LogP2.52
Rot. Bonds5

About 3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide

3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide (PubChem CID 122352175) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
PubChem CID122352175
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccnc(N3CCCC3)n2)cc1Cl
InChIInChI=1S/C16H19ClN4O2S/c1-12-4-5-14(10-15(12)17)24(22,23)19-11-13-6-7-18-16(20-13)21-8-2-3-9-21/h4-7,10,19H,2-3,8-9,11H2,1H3
InChIKeyAYINQBYRZSPIBO-UHFFFAOYSA-N
XLogP2.52
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 91967301
3,4-difluoro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 91967204
5-chloro-2-methyl-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122353239
4-cyano-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122353301
N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]methanesulfonamide
CID 122353047
N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 91967327
2-oxo-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-3H-1,3-benzoxazole-5-sulfonamide
CID 122353268
3-chloro-4-methyl-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318010
N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122353295
N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]pyrrolidine-1-sulfonamide
CID 122353302
2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122353321
3-chloro-4-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 49458302

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide (CID 122352175) is 3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2ccnc(N3CCCC3)n2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is AYINQBYRZSPIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S/c1-12-4-5-14(10-15(12)17)24(22,23)19-11-13-6-7-18-16(20-13)21-8-2-3-9-21/h4-7,10,19H,2-3,8-9,11H2,1H3.
What are the key properties of 3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide?
3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 366.87 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 122352175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).