3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide

C17H28ClN3O3S — CID 110403190

IUPAC3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C(C)C)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C17H28ClN3O3S/c1-13(2)16(21-9-7-20(3)8-10-21)12-19-25(22,23)14-5-6-17(24-4)15(18)11-14/h5-6,11,13,16,19H,7-10,12H2,1-4H3
InChIKeyLAWMOFPVJHCAJT-UHFFFAOYSA-N
MW389.95 g/mol
LogP1.90
Rot. Bonds7

About 3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide

3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide (PubChem CID 110403190) has the molecular formula C17H28ClN3O3S and a molecular weight of 389.95 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
PubChem CID110403190
Molecular FormulaC17H28ClN3O3S
Molecular Weight389.95 g/mol
Exact Mass389.15
IUPAC Name3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(C(C)C)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C17H28ClN3O3S/c1-13(2)16(21-9-7-20(3)8-10-21)12-19-25(22,23)14-5-6-17(24-4)15(18)11-14/h5-6,11,13,16,19H,7-10,12H2,1-4H3
InChIKeyLAWMOFPVJHCAJT-UHFFFAOYSA-N
XLogP1.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.95
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-methyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 110403191
3,4-dimethoxy-N-(3-methyl-2-piperidin-1-ylbutyl)benzenesulfonamide
CID 110402917
3-chloro-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 37477959
4-chloro-3-cyano-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 60531244
3-methyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 94249189
3-chloro-4-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
CID 53278352
3-chloro-4-methoxy-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 37498470
3-chloro-N-[2-(diethylamino)propyl]-4-methoxybenzenesulfonamide
CID 112502230
3-chloro-4-methoxy-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 29105745
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide
CID 16933285
3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
CID 16890745
3-chloro-N-(3-ethyl-2-hydroxypentyl)-4-methoxybenzenesulfonamide
CID 103835165

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide (CID 110403190) is 3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCC(C(C)C)N2CCN(C)CC2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide?
The InChIKey is LAWMOFPVJHCAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3O3S/c1-13(2)16(21-9-7-20(3)8-10-21)12-19-25(22,23)14-5-6-17(24-4)15(18)11-14/h5-6,11,13,16,19H,7-10,12H2,1-4H3.
What are the key properties of 3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide?
3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide has a molecular weight of 389.95 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 110403190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).