2,5-dichloro-3,6-dimethyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide

C13H18Cl2N2O2S — CID 80563440

IUPAC2,5-dichloro-3,6-dimethyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)NCC2CCNC2)c1Cl
InChIInChI=1S/C13H18Cl2N2O2S/c1-8-5-11(14)9(2)13(12(8)15)20(18,19)17-7-10-3-4-16-6-10/h5,10,16-17H,3-4,6-7H2,1-2H3
InChIKeyHMWXHQOHUOLBOR-UHFFFAOYSA-N
MW337.27 g/mol
LogP2.50
Rot. Bonds4

About 2,5-dichloro-3,6-dimethyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide

2,5-dichloro-3,6-dimethyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide (PubChem CID 80563440) has the molecular formula C13H18Cl2N2O2S and a molecular weight of 337.27 g/mol. Its IUPAC name is 2,5-dichloro-3,6-dimethyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-3,6-dimethyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
PubChem CID80563440
Molecular FormulaC13H18Cl2N2O2S
Molecular Weight337.27 g/mol
Exact Mass336.05
IUPAC Name2,5-dichloro-3,6-dimethyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)NCC2CCNC2)c1Cl
InChIInChI=1S/C13H18Cl2N2O2S/c1-8-5-11(14)9(2)13(12(8)15)20(18,19)17-7-10-3-4-16-6-10/h5,10,16-17H,3-4,6-7H2,1-2H3
InChIKeyHMWXHQOHUOLBOR-UHFFFAOYSA-N
XLogP2.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-4-methyl-N-(pyrrolidin-3-ylmethyl)thiophene-2-sulfonamide;hydrochloride
CID 120721094
4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563394
2,3,5,6-tetramethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623439
5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720902
5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563212
N-[[(3R)-pyrrolidin-3-yl]methyl]methanesulfonamide
CID 55296076
N-[[(3S)-pyrrolidin-3-yl]methyl]methanesulfonamide
CID 66653276
3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43091501
5-fluoro-N-(pyrrolidin-3-ylmethyl)pyridine-3-sulfonamide
CID 80563217
5-chloro-4-methyl-N-(piperidin-4-ylmethyl)thiophene-2-sulfonamide
CID 103100386
2,5-dichloro-N-[(1-hydroxycyclopentyl)methyl]-3,6-dimethylbenzenesulfonamide
CID 65112969
2-bromo-6-chloro-4-fluoro-N-[[(3R)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124696739

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3,6-dimethyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,5-dichloro-3,6-dimethyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide (CID 80563440) is 2,5-dichloro-3,6-dimethyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-3,6-dimethyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-3,6-dimethyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide is Cc1cc(Cl)c(C)c(S(=O)(=O)NCC2CCNC2)c1Cl.
What is the InChIKey of 2,5-dichloro-3,6-dimethyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
The InChIKey is HMWXHQOHUOLBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2S/c1-8-5-11(14)9(2)13(12(8)15)20(18,19)17-7-10-3-4-16-6-10/h5,10,16-17H,3-4,6-7H2,1-2H3.
What are the key properties of 2,5-dichloro-3,6-dimethyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
2,5-dichloro-3,6-dimethyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide has a molecular weight of 337.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-dimethyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 80563440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).