2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline

C18H21N5O4S — CID 6323562

IUPAC2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccncc2)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H21N5O4S/c24-23(25)16-5-6-17(21-20-14-15-7-9-19-10-8-15)18(13-16)28(26,27)22-11-3-1-2-4-12-22/h5-10,13-14,21H,1-4,11-12H2/b20-14-
InChIKeyHGGUDJGMWVDPIZ-ZHZULCJRSA-N
MW403.46 g/mol
LogP3.00
Rot. Bonds6

About 2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline

2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline (PubChem CID 6323562) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline.

Molecular Properties

Compound Name2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline
PubChem CID6323562
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccncc2)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H21N5O4S/c24-23(25)16-5-6-17(21-20-14-15-7-9-19-10-8-15)18(13-16)28(26,27)22-11-3-1-2-4-12-22/h5-10,13-14,21H,1-4,11-12H2/b20-14-
InChIKeyHGGUDJGMWVDPIZ-ZHZULCJRSA-N
XLogP3.00
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol
CID 137172687
N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5176460
N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3310986
6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione
CID 137172508
2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline
CID 4086650
N-[(4-ethylphenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3320010
2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-thiophen-3-ylmethylideneamino]aniline
CID 42995165
2-morpholin-4-ylsulfonyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 4285928
2-morpholin-4-ylsulfonyl-4-nitro-N-[(2-nitrophenyl)methylideneamino]aniline
CID 3910260
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
1-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 94849551
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline?
The IUPAC name of 2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline (CID 6323562) is 2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline.
What is the SMILES notation for 2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline?
The canonical SMILES for 2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline is O=[N+]([O-])c1ccc(N/N=C\c2ccncc2)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline?
The InChIKey is HGGUDJGMWVDPIZ-ZHZULCJRSA-N. The full InChI is InChI=1S/C18H21N5O4S/c24-23(25)16-5-6-17(21-20-14-15-7-9-19-10-8-15)18(13-16)28(26,27)22-11-3-1-2-4-12-22/h5-10,13-14,21H,1-4,11-12H2/b20-14-.
What are the key properties of 2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline?
2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline has a molecular weight of 403.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline is sourced from PubChem (CID 6323562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).