4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline

C19H24N4O5S — CID 46576642

IUPAC4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
SMILESCOc1ncccc1CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N4O5S/c1-28-19-15(7-6-10-20-19)14-21-17-9-8-16(13-18(17)23(24)25)29(26,27)22-11-4-2-3-5-12-22/h6-10,13,21H,2-5,11-12,14H2,1H3
InChIKeyMPIWUONLGMKBBW-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.18
Rot. Bonds7

About 4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline

4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline (PubChem CID 46576642) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
PubChem CID46576642
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
SMILESCOc1ncccc1CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N4O5S/c1-28-19-15(7-6-10-20-19)14-21-17-9-8-16(13-18(17)23(24)25)29(26,27)22-11-4-2-3-5-12-22/h6-10,13,21H,2-5,11-12,14H2,1H3
InChIKeyMPIWUONLGMKBBW-UHFFFAOYSA-N
XLogP3.18
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.18
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'}

Analyze 4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 24632050
2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline
CID 31982938
4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 133342106
3-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
CID 38533968
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
5-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 79034228
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133271890
2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline
CID 9108911
N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9112555
2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline
CID 46604120

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline (CID 46576642) is 4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline is COc1ncccc1CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline?
The InChIKey is MPIWUONLGMKBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-28-19-15(7-6-10-20-19)14-21-17-9-8-16(13-18(17)23(24)25)29(26,27)22-11-4-2-3-5-12-22/h6-10,13,21H,2-5,11-12,14H2,1H3.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline?
4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline has a molecular weight of 420.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline is sourced from PubChem (CID 46576642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).