3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

C14H22ClN3O2S — CID 106094827

IUPAC3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCC2CCCN2C)cc1Cl
InChIInChI=1S/C14H22ClN3O2S/c1-16-9-11-5-6-13(8-14(11)15)21(19,20)17-10-12-4-3-7-18(12)2/h5-6,8,12,16-17H,3-4,7,9-10H2,1-2H3
InChIKeyKWXOHRLNEHSQMQ-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.43
Rot. Bonds6

About 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 106094827) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID106094827
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCC2CCCN2C)cc1Cl
InChIInChI=1S/C14H22ClN3O2S/c1-16-9-11-5-6-13(8-14(11)15)21(19,20)17-10-12-4-3-7-18(12)2/h5-6,8,12,16-17H,3-4,7,9-10H2,1-2H3
InChIKeyKWXOHRLNEHSQMQ-UHFFFAOYSA-N
XLogP1.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide
CID 115329954
5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106094809
4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022558
4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106833161
3-chloro-N-(2-cyclopropylpropyl)-4-(methylaminomethyl)benzenesulfonamide
CID 107091650
3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018256
3-chloro-N-(3-cyclopropylpropyl)-4-(methylaminomethyl)benzenesulfonamide
CID 107091710
4-(2-hydroxyethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022553
4-methyl-5-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-2-sulfonamide
CID 106094784
5-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]pyridine-2-sulfonamide
CID 106094867
4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide
CID 106078532
3-chloro-4-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide
CID 106065296

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 106094827) is 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is CNCc1ccc(S(=O)(=O)NCC2CCCN2C)cc1Cl.
What is the InChIKey of 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is KWXOHRLNEHSQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-16-9-11-5-6-13(8-14(11)15)21(19,20)17-10-12-4-3-7-18(12)2/h5-6,8,12,16-17H,3-4,7,9-10H2,1-2H3.
What are the key properties of 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 331.87 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106094827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).