3,4-dichloro-N-[5-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]benzenesulfonamide

C18H22Cl3N3O2S — CID 91800548

IUPAC3,4-dichloro-N-[5-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]benzenesulfonamide
SMILESCN(C)CCN(C)Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H22Cl3N3O2S/c1-23(2)8-9-24(3)12-13-4-5-14(19)10-18(13)22-27(25,26)15-6-7-16(20)17(21)11-15/h4-7,10-11,22H,8-9,12H2,1-3H3
InChIKeyKTNFCSDRDDJUCN-UHFFFAOYSA-N
MW450.82 g/mol
LogP4.44
Rot. Bonds8

About 3,4-dichloro-N-[5-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]benzenesulfonamide

3,4-dichloro-N-[5-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]benzenesulfonamide (PubChem CID 91800548) has the molecular formula C18H22Cl3N3O2S and a molecular weight of 450.82 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[5-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]benzenesulfonamide
PubChem CID91800548
Molecular FormulaC18H22Cl3N3O2S
Molecular Weight450.82 g/mol
Exact Mass449.05
IUPAC Name3,4-dichloro-N-[5-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]benzenesulfonamide
SMILESCN(C)CCN(C)Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H22Cl3N3O2S/c1-23(2)8-9-24(3)12-13-4-5-14(19)10-18(13)22-27(25,26)15-6-7-16(20)17(21)11-15/h4-7,10-11,22H,8-9,12H2,1-3H3
InChIKeyKTNFCSDRDDJUCN-UHFFFAOYSA-N
XLogP4.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.82
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[5-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]benzenesulfonamide (CID 91800548) is 3,4-dichloro-N-[5-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[5-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[5-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]benzenesulfonamide is CN(C)CCN(C)Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[5-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]benzenesulfonamide?
The InChIKey is KTNFCSDRDDJUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl3N3O2S/c1-23(2)8-9-24(3)12-13-4-5-14(19)10-18(13)22-27(25,26)15-6-7-16(20)17(21)11-15/h4-7,10-11,22H,8-9,12H2,1-3H3.
What are the key properties of 3,4-dichloro-N-[5-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]benzenesulfonamide?
3,4-dichloro-N-[5-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]benzenesulfonamide has a molecular weight of 450.82 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 91800548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).