5-(4-chlorobutylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide

C19H22ClN3O3S — CID 18948949

IUPAC5-(4-chlorobutylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2cccc3c(NCCCCCl)cccc23)c1C
InChIInChI=1S/C19H22ClN3O3S/c1-13-14(2)22-26-19(13)23-27(24,25)18-10-6-7-15-16(18)8-5-9-17(15)21-12-4-3-11-20/h5-10,21,23H,3-4,11-12H2,1-2H3
InChIKeyVIKHMFQUKUQTOW-UHFFFAOYSA-N
MW407.92 g/mol
LogP4.68
Rot. Bonds8

About 5-(4-chlorobutylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide

5-(4-chlorobutylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide (PubChem CID 18948949) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is 5-(4-chlorobutylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide.

Molecular Properties

Compound Name5-(4-chlorobutylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide
PubChem CID18948949
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name5-(4-chlorobutylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2cccc3c(NCCCCCl)cccc23)c1C
InChIInChI=1S/C19H22ClN3O3S/c1-13-14(2)22-26-19(13)23-27(24,25)18-10-6-7-15-16(18)8-5-9-17(15)21-12-4-3-11-20/h5-10,21,23H,3-4,11-12H2,1-2H3
InChIKeyVIKHMFQUKUQTOW-UHFFFAOYSA-N
XLogP4.68
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethyl-1,2-oxazol-5-yl)-5-(propan-2-ylamino)naphthalene-1-sulfonamide
CID 10361107
N-(3,4-dimethyl-1,2-oxazol-5-yl)-5-formylnaphthalene-1-sulfonamide
CID 18948947
N-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3,3-diphenylpropanamide
CID 10029811
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-methylphenyl)benzenesulfonamide
CID 10521258
2-(4-butylphenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 10691438
2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidine-5-sulfonamide
CID 65486818
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(2-nitrophenyl)benzenesulfonamide
CID 10809354
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-methoxyphenyl)benzenesulfonamide
CID 10713411
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-hydrazinylpyridine-3-sulfonamide
CID 65488718
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide
CID 20757775
4-(dimethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 14973488
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(propylamino)pyridine-4-sulfonamide
CID 65479983

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide?
The IUPAC name of 5-(4-chlorobutylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide (CID 18948949) is 5-(4-chlorobutylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide.
What is the SMILES notation for 5-(4-chlorobutylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide?
The canonical SMILES for 5-(4-chlorobutylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide is Cc1noc(NS(=O)(=O)c2cccc3c(NCCCCCl)cccc23)c1C.
What is the InChIKey of 5-(4-chlorobutylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide?
The InChIKey is VIKHMFQUKUQTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-13-14(2)22-26-19(13)23-27(24,25)18-10-6-7-15-16(18)8-5-9-17(15)21-12-4-3-11-20/h5-10,21,23H,3-4,11-12H2,1-2H3.
What are the key properties of 5-(4-chlorobutylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide?
5-(4-chlorobutylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide has a molecular weight of 407.92 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide is sourced from PubChem (CID 18948949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).