N-methyl-4-[1-[(2-methyl-1,3-benzoxazol-6-yl)amino]ethyl]benzenesulfonamide

C17H19N3O3S — CID 86782704

IUPACN-methyl-4-[1-[(2-methyl-1,3-benzoxazol-6-yl)amino]ethyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(C)Nc2ccc3nc(C)oc3c2)cc1
InChIInChI=1S/C17H19N3O3S/c1-11(13-4-7-15(8-5-13)24(21,22)18-3)19-14-6-9-16-17(10-14)23-12(2)20-16/h4-11,18-19H,1-3H3
InChIKeyNDNXAFUYKGFBGD-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.22
Rot. Bonds5

About N-methyl-4-[1-[(2-methyl-1,3-benzoxazol-6-yl)amino]ethyl]benzenesulfonamide

N-methyl-4-[1-[(2-methyl-1,3-benzoxazol-6-yl)amino]ethyl]benzenesulfonamide (PubChem CID 86782704) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-methyl-4-[1-[(2-methyl-1,3-benzoxazol-6-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[1-[(2-methyl-1,3-benzoxazol-6-yl)amino]ethyl]benzenesulfonamide
PubChem CID86782704
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-methyl-4-[1-[(2-methyl-1,3-benzoxazol-6-yl)amino]ethyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(C)Nc2ccc3nc(C)oc3c2)cc1
InChIInChI=1S/C17H19N3O3S/c1-11(13-4-7-15(8-5-13)24(21,22)18-3)19-14-6-9-16-17(10-14)23-12(2)20-16/h4-11,18-19H,1-3H3
InChIKeyNDNXAFUYKGFBGD-UHFFFAOYSA-N
XLogP3.22
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,2-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 83537343
4-acetyl-N-(2-methyl-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 110729102
N-[1-(4-ethylphenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
CID 43110726
N-(2-methyl-1,3-benzoxazol-6-yl)-4-propylbenzenesulfonamide
CID 59018250
N-methyl-4-[1-(3-methylphenyl)ethylamino]benzenesulfonamide
CID 43790317
N-(2-methyl-1,3-benzoxazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110729058
2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide
CID 46374849
2-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol
CID 117282404
N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine
CID 116939357
1-(methylamino)-1-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one
CID 116955902
4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-N-methylbenzenesulfonamide
CID 43742464
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
CID 43769785

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[1-[(2-methyl-1,3-benzoxazol-6-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of N-methyl-4-[1-[(2-methyl-1,3-benzoxazol-6-yl)amino]ethyl]benzenesulfonamide (CID 86782704) is N-methyl-4-[1-[(2-methyl-1,3-benzoxazol-6-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[1-[(2-methyl-1,3-benzoxazol-6-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[1-[(2-methyl-1,3-benzoxazol-6-yl)amino]ethyl]benzenesulfonamide is CNS(=O)(=O)c1ccc(C(C)Nc2ccc3nc(C)oc3c2)cc1.
What is the InChIKey of N-methyl-4-[1-[(2-methyl-1,3-benzoxazol-6-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is NDNXAFUYKGFBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11(13-4-7-15(8-5-13)24(21,22)18-3)19-14-6-9-16-17(10-14)23-12(2)20-16/h4-11,18-19H,1-3H3.
What are the key properties of N-methyl-4-[1-[(2-methyl-1,3-benzoxazol-6-yl)amino]ethyl]benzenesulfonamide?
N-methyl-4-[1-[(2-methyl-1,3-benzoxazol-6-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 345.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[1-[(2-methyl-1,3-benzoxazol-6-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 86782704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).