3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide

C15H23ClN2O2S — CID 131941299

IUPAC3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2(C)CCN(C)C2)cc1Cl
InChIInChI=1S/C15H23ClN2O2S/c1-12-5-6-13(9-14(12)16)21(19,20)18(4)11-15(2)7-8-17(3)10-15/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeyCMIRUGMWHLKKFG-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.61
Rot. Bonds4

About 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide

3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 131941299) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide
PubChem CID131941299
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2(C)CCN(C)C2)cc1Cl
InChIInChI=1S/C15H23ClN2O2S/c1-12-5-6-13(9-14(12)16)21(19,20)18(4)11-15(2)7-8-17(3)10-15/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeyCMIRUGMWHLKKFG-UHFFFAOYSA-N
XLogP2.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 131951985
3-amino-4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylbenzenesulfonamide
CID 105413736
2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid
CID 166289175
3-chloro-N-(1,1-dioxothiolan-3-yl)-N,4-dimethylbenzenesulfonamide
CID 47190072
4-amino-N-[(1-hydroxycyclopentyl)methyl]-N,3-dimethylbenzenesulfonamide
CID 114947166
2-chloro-4-ethylsulfonyl-1-methylbenzene
CID 21187106
3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide
CID 110345304
3-chloro-N-ethyl-4-methyl-N-phenylbenzenesulfonamide
CID 3859745
3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114951868
6-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]pyridine-3-sulfonamide
CID 107163440
3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966394
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 120805147

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide (CID 131941299) is 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC2(C)CCN(C)C2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is CMIRUGMWHLKKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-12-5-6-13(9-14(12)16)21(19,20)18(4)11-15(2)7-8-17(3)10-15/h5-6,9H,7-8,10-11H2,1-4H3.
What are the key properties of 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide?
3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 330.88 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 131941299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).