2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline

C19H28N4O4S — CID 4086650

IUPAC2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NN=C2CCCCCC2)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H28N4O4S/c24-23(25)17-11-12-18(21-20-16-9-5-1-2-6-10-16)19(15-17)28(26,27)22-13-7-3-4-8-14-22/h11-12,15,21H,1-10,13-14H2
InChIKeyDYZCPNGIGWTYHE-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.28
Rot. Bonds5

About 2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline

2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline (PubChem CID 4086650) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline.

Molecular Properties

Compound Name2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline
PubChem CID4086650
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NN=C2CCCCCC2)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H28N4O4S/c24-23(25)17-11-12-18(21-20-16-9-5-1-2-6-10-16)19(15-17)28(26,27)22-13-7-3-4-8-14-22/h11-12,15,21H,1-10,13-14H2
InChIKeyDYZCPNGIGWTYHE-UHFFFAOYSA-N
XLogP4.28
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline
CID 6323562
2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol
CID 137172687
2-(2-cyclopentylidenehydrazinyl)-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 7939242
2-(2-cycloheptylidenehydrazinyl)-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3616711
N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18095005
N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 9078080
N-[[(2R,6R)-2,6-dimethylcyclohexylidene]amino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 9078082
N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18190437
6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione
CID 137172508
N-(2,3-dihydroinden-1-ylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3633570

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline?
The IUPAC name of 2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline (CID 4086650) is 2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline.
What is the SMILES notation for 2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline?
The canonical SMILES for 2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline is O=[N+]([O-])c1ccc(NN=C2CCCCCC2)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline?
The InChIKey is DYZCPNGIGWTYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c24-23(25)17-11-12-18(21-20-16-9-5-1-2-6-10-16)19(15-17)28(26,27)22-13-7-3-4-8-14-22/h11-12,15,21H,1-10,13-14H2.
What are the key properties of 2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline?
2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline has a molecular weight of 408.52 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline is sourced from PubChem (CID 4086650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).