N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide

C22H30ClN3O4S2 — CID 90200966

IUPACN-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
SMILESCC(C)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C22H30ClN3O4S2/c1-18(2)16-26(17-19-4-6-20(23)7-5-19)32(29,30)22-10-8-21(9-11-22)24-12-14-25(15-13-24)31(3,27)28/h4-11,18H,12-17H2,1-3H3
InChIKeyQKEFNAWWUUCDKO-UHFFFAOYSA-N
MW500.09 g/mol
LogP3.27
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide

N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide (PubChem CID 90200966) has the molecular formula C22H30ClN3O4S2 and a molecular weight of 500.09 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
PubChem CID90200966
Molecular FormulaC22H30ClN3O4S2
Molecular Weight500.09 g/mol
Exact Mass499.14
IUPAC NameN-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
SMILESCC(C)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C22H30ClN3O4S2/c1-18(2)16-26(17-19-4-6-20(23)7-5-19)32(29,30)22-10-8-21(9-11-22)24-12-14-25(15-13-24)31(3,27)28/h4-11,18H,12-17H2,1-3H3
InChIKeyQKEFNAWWUUCDKO-UHFFFAOYSA-N
XLogP3.27
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.09
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-Chlorophenyl)-4-(phenylsulfonyl)piperazine
CID 710994
N-[(S)-2-(3-Chloro-phenyl)-4-(4-phenyl-piperazin-1-yl)-butyl]-N-methyl-benzenesulfonamide
CID 5481727
N-[(2S)-2-(3-chlorophenyl)-4-[4-(o-tolyl)piperazin-1-yl]butyl]-N-methyl-benzenesulfonamide
CID 5482456
1-(4-Tert-butylbenzenesulfonyl)-4-(2-chlorophenyl)piperazine
CID 2206056
Arylsulfonylpiperazine, 34
CID 19682724
1-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]methanesulfonamide
CID 2738598
1-(5-Chloro-2-methylphenyl)-4-(methylsulfonyl)piperazine
CID 900483
1-Benzenesulfonyl-4-o-tolyl-piperazine
CID 740952
(2R)-3-Chloro-4-(4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazin-1-ylsulfonyl)-N,N-dimethylaniline
CID 44247841
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide
CID 71584050
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
CID 71584158
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide
CID 71584159

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide (CID 90200966) is N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide is CC(C)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is QKEFNAWWUUCDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4S2/c1-18(2)16-26(17-19-4-6-20(23)7-5-19)32(29,30)22-10-8-21(9-11-22)24-12-14-25(15-13-24)31(3,27)28/h4-11,18H,12-17H2,1-3H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 500.09 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 90200966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).