3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide

C18H23ClN2O3S — CID 16890872

IUPAC3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2ccc(N(C)C)cc2)cc1Cl
InChIInChI=1S/C18H23ClN2O3S/c1-21(2)15-8-6-14(7-9-15)5-4-12-20-25(22,23)16-10-11-18(24-3)17(19)13-16/h6-11,13,20H,4-5,12H2,1-3H3
InChIKeyAHGWVYCSIOYEDV-UHFFFAOYSA-N
MW382.91 g/mol
LogP3.33
Rot. Bonds8

About 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide

3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide (PubChem CID 16890872) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide
PubChem CID16890872
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Name3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2ccc(N(C)C)cc2)cc1Cl
InChIInChI=1S/C18H23ClN2O3S/c1-21(2)15-8-6-14(7-9-15)5-4-12-20-25(22,23)16-10-11-18(24-3)17(19)13-16/h6-11,13,20H,4-5,12H2,1-3H3
InChIKeyAHGWVYCSIOYEDV-UHFFFAOYSA-N
XLogP3.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 34122986
3-chloro-4-methoxy-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 1254752
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 16890439
3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
CID 16890745
3-chloro-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 37478572
N-[3-[4-(dimethylamino)phenyl]propyl]-4-ethylbenzenesulfonamide
CID 16890812
N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluoro-3-methylbenzenesulfonamide
CID 16890857
3-chloro-4-methoxy-N-(4-pyridin-3-ylbutyl)benzenesulfonamide
CID 110661338
3-chloro-4-methoxy-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126082
3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide
CID 92680028
3-chloro-N-[(4-chlorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37476599
4-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 16890429

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide (CID 16890872) is 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCc2ccc(N(C)C)cc2)cc1Cl.
What is the InChIKey of 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide?
The InChIKey is AHGWVYCSIOYEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3S/c1-21(2)15-8-6-14(7-9-15)5-4-12-20-25(22,23)16-10-11-18(24-3)17(19)13-16/h6-11,13,20H,4-5,12H2,1-3H3.
What are the key properties of 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide?
3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide has a molecular weight of 382.91 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 16890872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).