5-chloro-N-(1-methylbenzotriazol-5-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

C14H10ClN5O4S — CID 166373262

IUPAC5-chloro-N-(1-methylbenzotriazol-5-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESCn1nnc2cc(NS(=O)(=O)c3cc4oc(=O)[nH]c4cc3Cl)ccc21
InChIInChI=1S/C14H10ClN5O4S/c1-20-11-3-2-7(4-9(11)17-19-20)18-25(22,23)13-6-12-10(5-8(13)15)16-14(21)24-12/h2-6,18H,1H3,(H,16,21)
InChIKeyDDXHQZCBTAKNCI-UHFFFAOYSA-N
MW379.79 g/mol
LogP1.86
Rot. Bonds3

About 5-chloro-N-(1-methylbenzotriazol-5-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

5-chloro-N-(1-methylbenzotriazol-5-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 166373262) has the molecular formula C14H10ClN5O4S and a molecular weight of 379.79 g/mol. Its IUPAC name is 5-chloro-N-(1-methylbenzotriazol-5-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(1-methylbenzotriazol-5-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID166373262
Molecular FormulaC14H10ClN5O4S
Molecular Weight379.79 g/mol
Exact Mass379.01
IUPAC Name5-chloro-N-(1-methylbenzotriazol-5-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESCn1nnc2cc(NS(=O)(=O)c3cc4oc(=O)[nH]c4cc3Cl)ccc21
InChIInChI=1S/C14H10ClN5O4S/c1-20-11-3-2-7(4-9(11)17-19-20)18-25(22,23)13-6-12-10(5-8(13)15)16-14(21)24-12/h2-6,18H,1H3,(H,16,21)
InChIKeyDDXHQZCBTAKNCI-UHFFFAOYSA-N
XLogP1.86
TPSA122.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide
CID 169370714
2-bromo-6-chloro-4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide
CID 166373239
2-chloro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-4-sulfonamide
CID 61051650
5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 7647934
3-chloro-4-methoxy-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 110350533
5-fluoro-2-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzenesulfonamide
CID 47062828
N-(4-chloro-3-methylphenyl)-3,6-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 70121145
2,4,5-trichloro-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 22773572
2,4,6-trimethyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 46346354
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methylbenzotriazol-5-amine
CID 168584143
6-chloro-N-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 53092136
1-methylbenzotriazole-5-sulfonyl chloride
CID 83671062

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-methylbenzotriazol-5-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 5-chloro-N-(1-methylbenzotriazol-5-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (CID 166373262) is 5-chloro-N-(1-methylbenzotriazol-5-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 5-chloro-N-(1-methylbenzotriazol-5-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 5-chloro-N-(1-methylbenzotriazol-5-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is Cn1nnc2cc(NS(=O)(=O)c3cc4oc(=O)[nH]c4cc3Cl)ccc21.
What is the InChIKey of 5-chloro-N-(1-methylbenzotriazol-5-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is DDXHQZCBTAKNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5O4S/c1-20-11-3-2-7(4-9(11)17-19-20)18-25(22,23)13-6-12-10(5-8(13)15)16-14(21)24-12/h2-6,18H,1H3,(H,16,21).
What are the key properties of 5-chloro-N-(1-methylbenzotriazol-5-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
5-chloro-N-(1-methylbenzotriazol-5-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 379.79 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1-methylbenzotriazol-5-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 166373262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).