N,N-dibutyl-2,5-dichloro-4-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonamide

C17H27Cl3N2O3S — CID 168639504

IUPACN,N-dibutyl-2,5-dichloro-4-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1cc(Cl)c(NCC(O)CCl)cc1Cl
InChIInChI=1S/C17H27Cl3N2O3S/c1-3-5-7-22(8-6-4-2)26(24,25)17-10-14(19)16(9-15(17)20)21-12-13(23)11-18/h9-10,13,21,23H,3-8,11-12H2,1-2H3
InChIKeyYTUCVXLCAJIWMY-UHFFFAOYSA-N
MW445.84 g/mol
LogP4.60
Rot. Bonds12

About N,N-dibutyl-2,5-dichloro-4-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonamide

N,N-dibutyl-2,5-dichloro-4-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonamide (PubChem CID 168639504) has the molecular formula C17H27Cl3N2O3S and a molecular weight of 445.84 g/mol. Its IUPAC name is N,N-dibutyl-2,5-dichloro-4-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibutyl-2,5-dichloro-4-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonamide
PubChem CID168639504
Molecular FormulaC17H27Cl3N2O3S
Molecular Weight445.84 g/mol
Exact Mass444.08
IUPAC NameN,N-dibutyl-2,5-dichloro-4-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1cc(Cl)c(NCC(O)CCl)cc1Cl
InChIInChI=1S/C17H27Cl3N2O3S/c1-3-5-7-22(8-6-4-2)26(24,25)17-10-14(19)16(9-15(17)20)21-12-13(23)11-18/h9-10,13,21,23H,3-8,11-12H2,1-2H3
InChIKeyYTUCVXLCAJIWMY-UHFFFAOYSA-N
XLogP4.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.84
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-butyl-2-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111272
(1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978902
4-chloro-5-[(3-chloro-2-hydroxypropyl)amino]-2-methylphenol
CID 168640862
N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide
CID 80669261
1-(2,5-dichloro-4-methylanilino)butan-2-ol
CID 104726754
N-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid
CID 158708751
2,5-dichloro-4-methoxy-N,N-dipropylbenzenesulfonamide
CID 935451
N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide
CID 80668725
1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol
CID 168638776
4-amino-N,N-dibutyl-2-methylbenzenesulfonamide
CID 43258806
1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol
CID 168637485
1-chloro-3-(2-chloro-5-methoxyanilino)propan-2-ol
CID 168636469

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2,5-dichloro-4-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonamide?
The IUPAC name of N,N-dibutyl-2,5-dichloro-4-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonamide (CID 168639504) is N,N-dibutyl-2,5-dichloro-4-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonamide.
What is the SMILES notation for N,N-dibutyl-2,5-dichloro-4-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonamide?
The canonical SMILES for N,N-dibutyl-2,5-dichloro-4-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonamide is CCCCN(CCCC)S(=O)(=O)c1cc(Cl)c(NCC(O)CCl)cc1Cl.
What is the InChIKey of N,N-dibutyl-2,5-dichloro-4-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonamide?
The InChIKey is YTUCVXLCAJIWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl3N2O3S/c1-3-5-7-22(8-6-4-2)26(24,25)17-10-14(19)16(9-15(17)20)21-12-13(23)11-18/h9-10,13,21,23H,3-8,11-12H2,1-2H3.
What are the key properties of N,N-dibutyl-2,5-dichloro-4-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonamide?
N,N-dibutyl-2,5-dichloro-4-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonamide has a molecular weight of 445.84 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2,5-dichloro-4-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonamide is sourced from PubChem (CID 168639504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).