3-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide

C18H22ClN3O2S — CID 71730034

IUPAC3-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide
SMILESCN1CCN(Cc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C18H22ClN3O2S/c1-21-9-11-22(12-10-21)14-15-5-7-17(8-6-15)20-25(23,24)18-4-2-3-16(19)13-18/h2-8,13,20H,9-12,14H2,1H3
InChIKeyDKDOHMVKAWQQJI-UHFFFAOYSA-N
MW379.91 g/mol
LogP2.89
Rot. Bonds5

About 3-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide

3-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 71730034) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 3-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide
PubChem CID71730034
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name3-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide
SMILESCN1CCN(Cc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C18H22ClN3O2S/c1-21-9-11-22(12-10-21)14-15-5-7-17(8-6-15)20-25(23,24)18-4-2-3-16(19)13-18/h2-8,13,20H,9-12,14H2,1H3
InChIKeyDKDOHMVKAWQQJI-UHFFFAOYSA-N
XLogP2.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 2738590
CID 2738590
CID 2206056
CID 2206056
CID 19682724
CID 19682724
CID 2738589
CID 2738589
CID 2738598
CID 2738598
CID 5481727
CID 5481727
CID 11740935
CID 11740935
CID 44580808
CID 44580808
CID 71584050
CID 71584050
CID 71584155
CID 71584155
CID 71584156
CID 71584156
CID 71584158
CID 71584158

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide (CID 71730034) is 3-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide is CN1CCN(Cc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)CC1.
What is the InChIKey of 3-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is DKDOHMVKAWQQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-21-9-11-22(12-10-21)14-15-5-7-17(8-6-15)20-25(23,24)18-4-2-3-16(19)13-18/h2-8,13,20H,9-12,14H2,1H3.
What are the key properties of 3-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide?
3-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 379.91 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 71730034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).