N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-3,4-dichlorobenzenesulfonamide

C15H13Cl2N3O2S2 — CID 44622190

IUPACN-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-3,4-dichlorobenzenesulfonamide
SMILESNCCN(c1nc2ccccc2s1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H13Cl2N3O2S2/c16-11-6-5-10(9-12(11)17)24(21,22)20(8-7-18)15-19-13-3-1-2-4-14(13)23-15/h1-6,9H,7-8,18H2
InChIKeyUCKBGHVADXJFTO-UHFFFAOYSA-N
MW402.33 g/mol
LogP3.76
Rot. Bonds5

About N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-3,4-dichlorobenzenesulfonamide

N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-3,4-dichlorobenzenesulfonamide (PubChem CID 44622190) has the molecular formula C15H13Cl2N3O2S2 and a molecular weight of 402.33 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-3,4-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-3,4-dichlorobenzenesulfonamide
PubChem CID44622190
Molecular FormulaC15H13Cl2N3O2S2
Molecular Weight402.33 g/mol
Exact Mass400.98
IUPAC NameN-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-3,4-dichlorobenzenesulfonamide
SMILESNCCN(c1nc2ccccc2s1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H13Cl2N3O2S2/c16-11-6-5-10(9-12(11)17)24(21,22)20(8-7-18)15-19-13-3-1-2-4-14(13)23-15/h1-6,9H,7-8,18H2
InChIKeyUCKBGHVADXJFTO-UHFFFAOYSA-N
XLogP3.76
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 44622187
N-(1,3-benzothiazol-2-yl)-2-chloro-5-(dimethylsulfamoyl)-N-ethylbenzamide
CID 18193284
N-(1,3-benzothiazol-2-yl)-2-chloro-5-(diethylsulfamoyl)-N-(2-methoxyethyl)benzamide
CID 55545478
N-(3-aminopropyl)-3,4-dichloro-N-methylbenzenesulfonamide
CID 98781428
3,4-dichloro-N-ethyl-N-phenylbenzenesulfonamide
CID 2234505
N'-(1,3-benzothiazol-2-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494250
N-(1,3-benzothiazol-2-yl)-5-(diethylsulfamoyl)-2-fluoro-N-methylbenzamide
CID 34255200
N-(1,3-benzothiazol-2-yl)-2,6-dichloro-N-(2,6-dichlorobenzoyl)benzamide
CID 4625786
4-(1,3-benzoxazol-2-yl)-N-benzyl-N-(5-chloro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 57161130
2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide
CID 175383320
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide
CID 41440134
N-(1,3-benzothiazol-2-yl)-3,4-dichloro-N-(2-methylpropyl)benzamide
CID 7948646

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-3,4-dichlorobenzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-3,4-dichlorobenzenesulfonamide (CID 44622190) is N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-3,4-dichlorobenzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-3,4-dichlorobenzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-3,4-dichlorobenzenesulfonamide is NCCN(c1nc2ccccc2s1)S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-3,4-dichlorobenzenesulfonamide?
The InChIKey is UCKBGHVADXJFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O2S2/c16-11-6-5-10(9-12(11)17)24(21,22)20(8-7-18)15-19-13-3-1-2-4-14(13)23-15/h1-6,9H,7-8,18H2.
What are the key properties of N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-3,4-dichlorobenzenesulfonamide?
N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-3,4-dichlorobenzenesulfonamide has a molecular weight of 402.33 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-3,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 44622190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).