N-(2H-benzotriazol-5-ylsulfonyl)-2-(2-methyl-3-nitrophenyl)acetamide

C15H13N5O5S — CID 154759670

IUPACN-(2H-benzotriazol-5-ylsulfonyl)-2-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(CC(=O)NS(=O)(=O)c2ccc3n[nH]nc3c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N5O5S/c1-9-10(3-2-4-14(9)20(22)23)7-15(21)18-26(24,25)11-5-6-12-13(8-11)17-19-16-12/h2-6,8H,7H2,1H3,(H,18,21)(H,16,17,19)
InChIKeyRUBQKSMQWUBGSC-UHFFFAOYSA-N
MW375.37 g/mol
LogP1.22
Rot. Bonds5

About N-(2H-benzotriazol-5-ylsulfonyl)-2-(2-methyl-3-nitrophenyl)acetamide

N-(2H-benzotriazol-5-ylsulfonyl)-2-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 154759670) has the molecular formula C15H13N5O5S and a molecular weight of 375.37 g/mol. Its IUPAC name is N-(2H-benzotriazol-5-ylsulfonyl)-2-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(2H-benzotriazol-5-ylsulfonyl)-2-(2-methyl-3-nitrophenyl)acetamide
PubChem CID154759670
Molecular FormulaC15H13N5O5S
Molecular Weight375.37 g/mol
Exact Mass375.06
IUPAC NameN-(2H-benzotriazol-5-ylsulfonyl)-2-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(CC(=O)NS(=O)(=O)c2ccc3n[nH]nc3c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N5O5S/c1-9-10(3-2-4-14(9)20(22)23)7-15(21)18-26(24,25)11-5-6-12-13(8-11)17-19-16-12/h2-6,8H,7H2,1H3,(H,18,21)(H,16,17,19)
InChIKeyRUBQKSMQWUBGSC-UHFFFAOYSA-N
XLogP1.22
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]-1H-imidazole-5-sulfonamide
CID 103113051
3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid
CID 167986474
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 103109325
2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid
CID 103112801
N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide
CID 99701429
(2-methyl-3-nitrophenyl)methanesulfonyl fluoride
CID 165461369
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932

Frequently Asked Questions

What is the IUPAC name of N-(2H-benzotriazol-5-ylsulfonyl)-2-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of N-(2H-benzotriazol-5-ylsulfonyl)-2-(2-methyl-3-nitrophenyl)acetamide (CID 154759670) is N-(2H-benzotriazol-5-ylsulfonyl)-2-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for N-(2H-benzotriazol-5-ylsulfonyl)-2-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for N-(2H-benzotriazol-5-ylsulfonyl)-2-(2-methyl-3-nitrophenyl)acetamide is Cc1c(CC(=O)NS(=O)(=O)c2ccc3n[nH]nc3c2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2H-benzotriazol-5-ylsulfonyl)-2-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is RUBQKSMQWUBGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O5S/c1-9-10(3-2-4-14(9)20(22)23)7-15(21)18-26(24,25)11-5-6-12-13(8-11)17-19-16-12/h2-6,8H,7H2,1H3,(H,18,21)(H,16,17,19).
What are the key properties of N-(2H-benzotriazol-5-ylsulfonyl)-2-(2-methyl-3-nitrophenyl)acetamide?
N-(2H-benzotriazol-5-ylsulfonyl)-2-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 375.37 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-benzotriazol-5-ylsulfonyl)-2-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 154759670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).