3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide

C16H17N3O5S — CID 108573729

IUPAC3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide
SMILESCc1cccc(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H17N3O5S/c1-12-3-2-4-13(11-12)16(20)17-9-10-18-25(23,24)15-7-5-14(6-8-15)19(21)22/h2-8,11,18H,9-10H2,1H3,(H,17,20)
InChIKeyHATDMRKINSQLHM-UHFFFAOYSA-N
MW363.40 g/mol
LogP1.61
Rot. Bonds7

About 3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide

3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide (PubChem CID 108573729) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide
PubChem CID108573729
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide
SMILESCc1cccc(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H17N3O5S/c1-12-3-2-4-13(11-12)16(20)17-9-10-18-25(23,24)15-7-5-14(6-8-15)19(21)22/h2-8,11,18H,9-10H2,1H3,(H,17,20)
InChIKeyHATDMRKINSQLHM-UHFFFAOYSA-N
XLogP1.61
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide
CID 19167027
4-ethoxy-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 108572022
2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide
CID 33340755
4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 55542230
3-methyl-N-[3-oxo-3-[4-(propylsulfamoyl)anilino]propyl]benzamide
CID 17191568
N-[2-(methanesulfonamido)ethyl]-4-nitrobenzamide
CID 40718557
3-methyl-N-[2-[4-[(3-methylbenzoyl)sulfamoyl]phenyl]ethyl]benzamide
CID 3438717
2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide
CID 33338693
2,4-difluoro-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 60583733
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 60593476
3-amino-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]propanamide;hydrochloride
CID 119305416
3-chloro-N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]benzamide
CID 108571401

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide?
The IUPAC name of 3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide (CID 108573729) is 3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide is Cc1cccc(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide?
The InChIKey is HATDMRKINSQLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-12-3-2-4-13(11-12)16(20)17-9-10-18-25(23,24)15-7-5-14(6-8-15)19(21)22/h2-8,11,18H,9-10H2,1H3,(H,17,20).
What are the key properties of 3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide?
3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide has a molecular weight of 363.40 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide is sourced from PubChem (CID 108573729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).