N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide

C19H20N4O7S — CID 13098766

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O7S/c24-19(14-10-16(22(25)26)13-17(11-14)23(27)28)20-15-6-5-7-18(12-15)31(29,30)21-8-3-1-2-4-9-21/h5-7,10-13H,1-4,8-9H2,(H,20,24)
InChIKeyLPHABZBFYHKXQQ-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.32
Rot. Bonds6

About N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide (PubChem CID 13098766) has the molecular formula C19H20N4O7S and a molecular weight of 448.46 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
PubChem CID13098766
Molecular FormulaC19H20N4O7S
Molecular Weight448.46 g/mol
Exact Mass448.11
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O7S/c24-19(14-10-16(22(25)26)13-17(11-14)23(27)28)20-15-6-5-7-18(12-15)31(29,30)21-8-3-1-2-4-9-21/h5-7,10-13H,1-4,8-9H2,(H,20,24)
InChIKeyLPHABZBFYHKXQQ-UHFFFAOYSA-N
XLogP3.32
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.32
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

3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 25444278
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 8002734
2-chloro-N-(3-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1381657
5-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 4791478
5-(4-nitrophenyl)-N-(3-piperidin-1-ylsulfonylphenyl)furan-2-carboxamide
CID 4572523
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide (CID 13098766) is N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide is O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide?
The InChIKey is LPHABZBFYHKXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7S/c24-19(14-10-16(22(25)26)13-17(11-14)23(27)28)20-15-6-5-7-18(12-15)31(29,30)21-8-3-1-2-4-9-21/h5-7,10-13H,1-4,8-9H2,(H,20,24).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide has a molecular weight of 448.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 13098766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).