3-(benzenesulfonyl)-2-nitro-N-pentylaniline

C17H20N2O4S — CID 68853978

IUPAC3-(benzenesulfonyl)-2-nitro-N-pentylaniline
SMILESCCCCCNc1cccc(S(=O)(=O)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O4S/c1-2-3-7-13-18-15-11-8-12-16(17(15)19(20)21)24(22,23)14-9-5-4-6-10-14/h4-6,8-12,18H,2-3,7,13H2,1H3
InChIKeyPNFZGWBFVPDCHV-UHFFFAOYSA-N
MW348.42 g/mol
LogP4.03
Rot. Bonds8

About 3-(benzenesulfonyl)-2-nitro-N-pentylaniline

3-(benzenesulfonyl)-2-nitro-N-pentylaniline (PubChem CID 68853978) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-nitro-N-pentylaniline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-nitro-N-pentylaniline
PubChem CID68853978
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name3-(benzenesulfonyl)-2-nitro-N-pentylaniline
SMILESCCCCCNc1cccc(S(=O)(=O)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O4S/c1-2-3-7-13-18-15-11-8-12-16(17(15)19(20)21)24(22,23)14-9-5-4-6-10-14/h4-6,8-12,18H,2-3,7,13H2,1H3
InChIKeyPNFZGWBFVPDCHV-UHFFFAOYSA-N
XLogP4.03
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(benzenesulfonyl)-2-nitro-N-pentylaniline 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

2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine
CID 25215086
3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide
CID 80793350
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine
CID 80812867
2-methyl-3-nitro-N-octylaniline
CID 43719582
3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
CID 115993200
2-nitro-N-pentyl-3-(propylamino)benzamide
CID 115548094
N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide
CID 23302642
3-nitro-4-(pentylamino)-1H-pyridin-2-one
CID 127266767
N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-nitro-N-pentylaniline?
The IUPAC name of 3-(benzenesulfonyl)-2-nitro-N-pentylaniline (CID 68853978) is 3-(benzenesulfonyl)-2-nitro-N-pentylaniline.
What is the SMILES notation for 3-(benzenesulfonyl)-2-nitro-N-pentylaniline?
The canonical SMILES for 3-(benzenesulfonyl)-2-nitro-N-pentylaniline is CCCCCNc1cccc(S(=O)(=O)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 3-(benzenesulfonyl)-2-nitro-N-pentylaniline?
The InChIKey is PNFZGWBFVPDCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-2-3-7-13-18-15-11-8-12-16(17(15)19(20)21)24(22,23)14-9-5-4-6-10-14/h4-6,8-12,18H,2-3,7,13H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-2-nitro-N-pentylaniline?
3-(benzenesulfonyl)-2-nitro-N-pentylaniline has a molecular weight of 348.42 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-nitro-N-pentylaniline is sourced from PubChem (CID 68853978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).