3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-N-(5-methyl-2-pyridinyl)propanamide

C21H27N5O5S — CID 47091011

IUPAC3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESCc1ccc(NC(=O)CCNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])nc1
InChIInChI=1S/C21H27N5O5S/c1-16-6-9-20(23-15-16)24-21(27)10-11-22-18-8-7-17(14-19(18)26(28)29)32(30,31)25-12-4-2-3-5-13-25/h6-9,14-15,22H,2-5,10-13H2,1H3,(H,23,24,27)
InChIKeyFLRUZEJHKHUBNW-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.30
Rot. Bonds8

About 3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-N-(5-methyl-2-pyridinyl)propanamide

3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-N-(5-methyl-2-pyridinyl)propanamide (PubChem CID 47091011) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-N-(5-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-N-(5-methyl-2-pyridinyl)propanamide
PubChem CID47091011
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESCc1ccc(NC(=O)CCNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])nc1
InChIInChI=1S/C21H27N5O5S/c1-16-6-9-20(23-15-16)24-21(27)10-11-22-18-8-7-17(14-19(18)26(28)29)32(30,31)25-12-4-2-3-5-13-25/h6-9,14-15,22H,2-5,10-13H2,1H3,(H,23,24,27)
InChIKeyFLRUZEJHKHUBNW-UHFFFAOYSA-N
XLogP3.30
TPSA134.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.30
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

3-[(4-acetamidophenyl)sulfonylamino]-N-(4-methyl-2-pyridinyl)propanamide
CID 24685891
3-[(4-acetamidophenyl)sulfonylamino]-N-(3-methyl-2-pyridinyl)propanamide
CID 24684491
4-(dipropylamino)-3,5-dinitro-N-pyridin-2-ylbenzenesulfonamide
CID 11212394
1-(4-Methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24508104
3-[(4-acetamidophenyl)sulfonylamino]-N-(5-methyl-2-pyridinyl)propanamide
CID 24661797
N-[4-[(5-nitropyridin-2-yl)sulfamoyl]phenyl]acetamide
CID 2933557
N-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
CID 24506526
N-(3-sulfamoylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 24507172
1-(2-Nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24508097
3-Nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzenesulfonamide
CID 26436882
N-(4-methylsulfonyl-2-nitrophenyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 26448526
N,N-diethyl-3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzenesulfonamide
CID 26454112

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-N-(5-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-N-(5-methyl-2-pyridinyl)propanamide (CID 47091011) is 3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-N-(5-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-N-(5-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-N-(5-methyl-2-pyridinyl)propanamide is Cc1ccc(NC(=O)CCNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])nc1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-N-(5-methyl-2-pyridinyl)propanamide?
The InChIKey is FLRUZEJHKHUBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-16-6-9-20(23-15-16)24-21(27)10-11-22-18-8-7-17(14-19(18)26(28)29)32(30,31)25-12-4-2-3-5-13-25/h6-9,14-15,22H,2-5,10-13H2,1H3,(H,23,24,27).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-N-(5-methyl-2-pyridinyl)propanamide?
3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-N-(5-methyl-2-pyridinyl)propanamide has a molecular weight of 461.54 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-N-(5-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 47091011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).