N-(4-aminobutyl)-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride

C10H14Cl3FN2O2S — CID 120713472

IUPACN-(4-aminobutyl)-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride
SMILESCl.NCCCCNS(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C10H13Cl2FN2O2S.ClH/c11-7-3-4-8(9(12)10(7)13)18(16,17)15-6-2-1-5-14;/h3-4,15H,1-2,5-6,14H2;1H
InChIKeyRDLCQPMMJRKDSO-UHFFFAOYSA-N
MW351.66 g/mol
LogP2.57
Rot. Bonds6

About N-(4-aminobutyl)-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride

N-(4-aminobutyl)-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride (PubChem CID 120713472) has the molecular formula C10H14Cl3FN2O2S and a molecular weight of 351.66 g/mol. Its IUPAC name is N-(4-aminobutyl)-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminobutyl)-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride
PubChem CID120713472
Molecular FormulaC10H14Cl3FN2O2S
Molecular Weight351.66 g/mol
Exact Mass349.98
IUPAC NameN-(4-aminobutyl)-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride
SMILESCl.NCCCCNS(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C10H13Cl2FN2O2S.ClH/c11-7-3-4-8(9(12)10(7)13)18(16,17)15-6-2-1-5-14;/h3-4,15H,1-2,5-6,14H2;1H
InChIKeyRDLCQPMMJRKDSO-UHFFFAOYSA-N
XLogP2.57
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.66
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-3-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 103088486
4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]butanethioamide
CID 103088149
N-(4-aminobutyl)-4-chloronaphthalene-1-sulfonamide;hydrochloride
CID 120583359
N-(4-aminobutyl)-4-chloronaphthalene-1-sulfonamide
CID 120583360
N-(4-aminobutyl)-2-chloro-5-methylbenzenesulfonamide;hydrochloride
CID 120583388
N-(3-aminopropyl)-2,5-dichlorobenzenesulfonamide;hydrochloride
CID 119962044
N-(4-aminobutyl)-2-fluoro-4-methylbenzenesulfonamide;hydrochloride
CID 120583305
N-(4-aminobutyl)-2,6-dichlorobenzenesulfonamide;hydrochloride
CID 120583800
N-[(2R)-1-aminopropan-2-yl]-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride
CID 120712872
2,4-dichloro-N-[2-(cyclopropylamino)ethyl]-3-fluorobenzenesulfonamide
CID 103088944
(2S)-4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 103215117
N-(2-aminoethyl)-2-chloro-5-fluorobenzenesulfonamide;hydrochloride
CID 86780565

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(4-aminobutyl)-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride (CID 120713472) is N-(4-aminobutyl)-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(4-aminobutyl)-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(4-aminobutyl)-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride is Cl.NCCCCNS(=O)(=O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of N-(4-aminobutyl)-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride?
The InChIKey is RDLCQPMMJRKDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2FN2O2S.ClH/c11-7-3-4-8(9(12)10(7)13)18(16,17)15-6-2-1-5-14;/h3-4,15H,1-2,5-6,14H2;1H.
What are the key properties of N-(4-aminobutyl)-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride?
N-(4-aminobutyl)-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride has a molecular weight of 351.66 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2,4-dichloro-3-fluorobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120713472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).