3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine

C19H17N3O4S — CID 9113113

IUPAC3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
SMILESCS(=O)(=O)c1ccc(Nc2cccc(Nc3ccccc3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O4S/c1-27(25,26)17-10-11-18(19(13-17)22(23)24)21-16-9-5-8-15(12-16)20-14-6-3-2-4-7-14/h2-13,20-21H,1H3
InChIKeySJXNRIYQZKNIAY-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.49
Rot. Bonds6

About 3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine

3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine (PubChem CID 9113113) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
PubChem CID9113113
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
SMILESCS(=O)(=O)c1ccc(Nc2cccc(Nc3ccccc3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O4S/c1-27(25,26)17-10-11-18(19(13-17)22(23)24)21-16-9-5-8-15(12-16)20-14-6-3-2-4-7-14/h2-13,20-21H,1H3
InChIKeySJXNRIYQZKNIAY-UHFFFAOYSA-N
XLogP4.49
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.49
H-Bond Donors ≤ 52
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

5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline
CID 173210014
3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 7410317
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 9251273
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
carbon dioxide;4-methyl-2-nitro-N-phenylaniline
CID 91236628
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine
CID 9339179
4-anilino-3-nitrobenzoic acid
CID 3824366
(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol
CID 95317522
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine?
The IUPAC name of 3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine (CID 9113113) is 3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine is CS(=O)(=O)c1ccc(Nc2cccc(Nc3ccccc3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine?
The InChIKey is SJXNRIYQZKNIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-27(25,26)17-10-11-18(19(13-17)22(23)24)21-16-9-5-8-15(12-16)20-14-6-3-2-4-7-14/h2-13,20-21H,1H3.
What are the key properties of 3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine?
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine has a molecular weight of 383.43 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine is sourced from PubChem (CID 9113113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).