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

C20H25N3O5S — CID 9111209

IUPAC4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O5S/c1-28-17-8-6-7-16(13-17)15-21-19-10-9-18(14-20(19)23(24)25)29(26,27)22-11-4-2-3-5-12-22/h6-10,13-14,21H,2-5,11-12,15H2,1H3
InChIKeyHVGPJRICQYRRJG-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.78
Rot. Bonds7

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

4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline (PubChem CID 9111209) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
PubChem CID9111209
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O5S/c1-28-17-8-6-7-16(13-17)15-21-19-10-9-18(14-20(19)23(24)25)29(26,27)22-11-4-2-3-5-12-22/h6-10,13-14,21H,2-5,11-12,15H2,1H3
InChIKeyHVGPJRICQYRRJG-UHFFFAOYSA-N
XLogP3.78
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.78
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-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 7995764
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 24632050
4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 46576642
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline
CID 71903822
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 9282061
4-chloro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111194
N-[3-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]phenyl]furan-2-carboxamide
CID 32876147
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline
CID 133374218
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline (CID 9111209) is 4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline is COc1cccc(CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline?
The InChIKey is HVGPJRICQYRRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-28-17-8-6-7-16(13-17)15-21-19-10-9-18(14-20(19)23(24)25)29(26,27)22-11-4-2-3-5-12-22/h6-10,13-14,21H,2-5,11-12,15H2,1H3.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline?
4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline has a molecular weight of 419.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 9111209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).