4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide

C25H26N4O5S — CID 55963104

IUPAC4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCCC3c3ccncc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H26N4O5S/c1-18-6-11-22(17-24(18)29(31)32)35(33,34)27-21-9-7-20(8-10-21)25(30)28-16-4-2-3-5-23(28)19-12-14-26-15-13-19/h6-15,17,23,27H,2-5,16H2,1H3
InChIKeyGQLJRHZEAMWNHM-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.86
Rot. Bonds6

About 4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide

4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide (PubChem CID 55963104) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide
PubChem CID55963104
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCCC3c3ccncc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H26N4O5S/c1-18-6-11-22(17-24(18)29(31)32)35(33,34)27-21-9-7-20(8-10-21)25(30)28-16-4-2-3-5-23(28)19-12-14-26-15-13-19/h6-15,17,23,27H,2-5,16H2,1H3
InChIKeyGQLJRHZEAMWNHM-UHFFFAOYSA-N
XLogP4.86
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide
CID 60556415
N-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 25356577
N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 25390882
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-piperidin-1-ylbenzamide
CID 9271650
N-pyridin-4-yl-4-[(2S)-2-thiophen-3-ylpyrrolidine-1-carbonyl]benzenesulfonamide
CID 51949206
N-pyridin-4-yl-4-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]benzenesulfonamide
CID 51949204
4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide
CID 55886105
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
[4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea
CID 97012051
4-methyl-3-nitro-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 41048759
(4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764698
4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26978988

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide (CID 55963104) is 4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCCC3c3ccncc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is GQLJRHZEAMWNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-18-6-11-22(17-24(18)29(31)32)35(33,34)27-21-9-7-20(8-10-21)25(30)28-16-4-2-3-5-23(28)19-12-14-26-15-13-19/h6-15,17,23,27H,2-5,16H2,1H3.
What are the key properties of 4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide?
4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 494.57 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 55963104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).