N-(3,5-dichloro-4-methylphenyl)-3-(1,4-dimethylpiperazin-1-ium-1-yl)-N-hydroxypropane-1-sulfonamide chloride

C16H26Cl3N3O3S — CID 18618897

IUPACN-(3,5-dichloro-4-methylphenyl)-3-(1,4-dimethylpiperazin-1-ium-1-yl)-N-hydroxypropane-1-sulfonamide chloride
SMILESCc1c(Cl)cc(N(O)S(=O)(=O)CCC[N+]2(C)CCN(C)CC2)cc1Cl.[Cl-]
InChIInChI=1S/C16H26Cl2N3O3S.ClH/c1-13-15(17)11-14(12-16(13)18)20(22)25(23,24)10-4-7-21(3)8-5-19(2)6-9-21;/h11-12,22H,4-10H2,1-3H3;1H/q+1;/p-1
InChIKeyPAHDLYAUPWHEMR-UHFFFAOYSA-M
MW446.83 g/mol
LogP-0.39
Rot. Bonds6

About N-(3,5-dichloro-4-methylphenyl)-3-(1,4-dimethylpiperazin-1-ium-1-yl)-N-hydroxypropane-1-sulfonamide chloride

N-(3,5-dichloro-4-methylphenyl)-3-(1,4-dimethylpiperazin-1-ium-1-yl)-N-hydroxypropane-1-sulfonamide chloride (PubChem CID 18618897) has the molecular formula C16H26Cl3N3O3S and a molecular weight of 446.83 g/mol. Its IUPAC name is N-(3,5-dichloro-4-methylphenyl)-3-(1,4-dimethylpiperazin-1-ium-1-yl)-N-hydroxypropane-1-sulfonamide chloride.

Molecular Properties

Compound NameN-(3,5-dichloro-4-methylphenyl)-3-(1,4-dimethylpiperazin-1-ium-1-yl)-N-hydroxypropane-1-sulfonamide chloride
PubChem CID18618897
Molecular FormulaC16H26Cl3N3O3S
Molecular Weight446.83 g/mol
Exact Mass445.08
IUPAC NameN-(3,5-dichloro-4-methylphenyl)-3-(1,4-dimethylpiperazin-1-ium-1-yl)-N-hydroxypropane-1-sulfonamide chloride
SMILESCc1c(Cl)cc(N(O)S(=O)(=O)CCC[N+]2(C)CCN(C)CC2)cc1Cl.[Cl-]
InChIInChI=1S/C16H26Cl2N3O3S.ClH/c1-13-15(17)11-14(12-16(13)18)20(22)25(23,24)10-4-7-21(3)8-5-19(2)6-9-21;/h11-12,22H,4-10H2,1-3H3;1H/q+1;/p-1
InChIKeyPAHDLYAUPWHEMR-UHFFFAOYSA-M
XLogP-0.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.83
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-methylphenyl)-3-(1,4-dimethylpiperazin-1-ium-1-yl)-N-hydroxypropane-1-sulfonamide chloride?
The IUPAC name of N-(3,5-dichloro-4-methylphenyl)-3-(1,4-dimethylpiperazin-1-ium-1-yl)-N-hydroxypropane-1-sulfonamide chloride (CID 18618897) is N-(3,5-dichloro-4-methylphenyl)-3-(1,4-dimethylpiperazin-1-ium-1-yl)-N-hydroxypropane-1-sulfonamide chloride.
What is the SMILES notation for N-(3,5-dichloro-4-methylphenyl)-3-(1,4-dimethylpiperazin-1-ium-1-yl)-N-hydroxypropane-1-sulfonamide chloride?
The canonical SMILES for N-(3,5-dichloro-4-methylphenyl)-3-(1,4-dimethylpiperazin-1-ium-1-yl)-N-hydroxypropane-1-sulfonamide chloride is Cc1c(Cl)cc(N(O)S(=O)(=O)CCC[N+]2(C)CCN(C)CC2)cc1Cl.[Cl-].
What is the InChIKey of N-(3,5-dichloro-4-methylphenyl)-3-(1,4-dimethylpiperazin-1-ium-1-yl)-N-hydroxypropane-1-sulfonamide chloride?
The InChIKey is PAHDLYAUPWHEMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26Cl2N3O3S.ClH/c1-13-15(17)11-14(12-16(13)18)20(22)25(23,24)10-4-7-21(3)8-5-19(2)6-9-21;/h11-12,22H,4-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N-(3,5-dichloro-4-methylphenyl)-3-(1,4-dimethylpiperazin-1-ium-1-yl)-N-hydroxypropane-1-sulfonamide chloride?
N-(3,5-dichloro-4-methylphenyl)-3-(1,4-dimethylpiperazin-1-ium-1-yl)-N-hydroxypropane-1-sulfonamide chloride has a molecular weight of 446.83 g/mol, XLogP of -0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-methylphenyl)-3-(1,4-dimethylpiperazin-1-ium-1-yl)-N-hydroxypropane-1-sulfonamide chloride is sourced from PubChem (CID 18618897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).