2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide

C21H23N5O4S — CID 26487300

IUPAC2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1C
InChIInChI=1S/C21H23N5O4S/c1-14-12-18(26(27)28)13-19(15(14)2)31(29,30)24-17-9-7-16(8-10-17)21-23-22-20-6-4-3-5-11-25(20)21/h7-10,12-13,24H,3-6,11H2,1-2H3
InChIKeyMVJSQPMQJHETIU-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.00
Rot. Bonds5

About 2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide

2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (PubChem CID 26487300) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
PubChem CID26487300
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1C
InChIInChI=1S/C21H23N5O4S/c1-14-12-18(26(27)28)13-19(15(14)2)31(29,30)24-17-9-7-16(8-10-17)21-23-22-20-6-4-3-5-11-25(20)21/h7-10,12-13,24H,3-6,11H2,1-2H3
InChIKeyMVJSQPMQJHETIU-UHFFFAOYSA-N
XLogP4.00
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
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

N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 35544176
3-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 8505353
2-chloro-4-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]aniline
CID 9250773
2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide
CID 24510066
4-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]benzamide
CID 26487023
4-chloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2364659
2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide
CID 87008464
1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide
CID 86934861
3-[[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 24654087
3-chloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 24663047
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 25359026
3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 4827085

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (CID 26487300) is 2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1C.
What is the InChIKey of 2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is MVJSQPMQJHETIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-14-12-18(26(27)28)13-19(15(14)2)31(29,30)24-17-9-7-16(8-10-17)21-23-22-20-6-4-3-5-11-25(20)21/h7-10,12-13,24H,3-6,11H2,1-2H3.
What are the key properties of 2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 441.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 26487300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).