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

C21H28ClN3O3S — CID 16890745

IUPAC3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2ccc(N3CCN(C)CC3)cc2)cc1Cl
InChIInChI=1S/C21H28ClN3O3S/c1-24-12-14-25(15-13-24)18-7-5-17(6-8-18)4-3-11-23-29(26,27)19-9-10-21(28-2)20(22)16-19/h5-10,16,23H,3-4,11-15H2,1-2H3
InChIKeyOWWZGJWFUBHTGW-UHFFFAOYSA-N
MW437.99 g/mol
LogP3.01
Rot. Bonds8

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

3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide (PubChem CID 16890745) has the molecular formula C21H28ClN3O3S and a molecular weight of 437.99 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
PubChem CID16890745
Molecular FormulaC21H28ClN3O3S
Molecular Weight437.99 g/mol
Exact Mass437.15
IUPAC Name3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2ccc(N3CCN(C)CC3)cc2)cc1Cl
InChIInChI=1S/C21H28ClN3O3S/c1-24-12-14-25(15-13-24)18-7-5-17(6-8-18)4-3-11-23-29(26,27)19-9-10-21(28-2)20(22)16-19/h5-10,16,23H,3-4,11-15H2,1-2H3
InChIKeyOWWZGJWFUBHTGW-UHFFFAOYSA-N
XLogP3.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
CID 53278352
4-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
CID 16890704
3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890284
N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide
CID 16890780
3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide
CID 16890872
3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891167
5-chloro-2-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890316
N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide
CID 16890717
3-chloro-4-methoxy-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126082
3-chloro-4-methoxy-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 1254752
3-chloro-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 37478572
3,4-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide
CID 16890585

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide (CID 16890745) is 3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCc2ccc(N3CCN(C)CC3)cc2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide?
The InChIKey is OWWZGJWFUBHTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3S/c1-24-12-14-25(15-13-24)18-7-5-17(6-8-18)4-3-11-23-29(26,27)19-9-10-21(28-2)20(22)16-19/h5-10,16,23H,3-4,11-15H2,1-2H3.
What are the key properties of 3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide?
3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide has a molecular weight of 437.99 g/mol, XLogP of 3.01, 8 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-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide is sourced from PubChem (CID 16890745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).