4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline

C16H25N3O4S2 — CID 133311861

IUPAC4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
SMILESCSCC(C)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O4S2/c1-13(12-24-2)17-15-8-7-14(11-16(15)19(20)21)25(22,23)18-9-5-3-4-6-10-18/h7-8,11,13,17H,3-6,9-10,12H2,1-2H3
InChIKeyURUYEWKIWHARSP-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.32
Rot. Bonds7

About 4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline

4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline (PubChem CID 133311861) has the molecular formula C16H25N3O4S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
PubChem CID133311861
Molecular FormulaC16H25N3O4S2
Molecular Weight387.53 g/mol
Exact Mass387.13
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
SMILESCSCC(C)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O4S2/c1-13(12-24-2)17-15-8-7-14(11-16(15)19(20)21)25(22,23)18-9-5-3-4-6-10-18/h7-8,11,13,17H,3-6,9-10,12H2,1-2H3
InChIKeyURUYEWKIWHARSP-UHFFFAOYSA-N
XLogP3.32
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.32
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-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
N-[(2S)-4-(furan-2-yl)butan-2-yl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9340656
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311900
N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9109227
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9185401
(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline (CID 133311861) is 4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline is CSCC(C)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline?
The InChIKey is URUYEWKIWHARSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S2/c1-13(12-24-2)17-15-8-7-14(11-16(15)19(20)21)25(22,23)18-9-5-3-4-6-10-18/h7-8,11,13,17H,3-6,9-10,12H2,1-2H3.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline?
4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline has a molecular weight of 387.53 g/mol, XLogP of 3.32, 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-(1-methylsulfanylpropan-2-yl)-2-nitroaniline is sourced from PubChem (CID 133311861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).