5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine

C21H27N9O12S3 — CID 161403923

IUPAC5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine
SMILESCS(=O)(=O)c1cc(N)c(N)c(N)c1.CS(=O)(=O)c1cc(N)c(N)c([N+](=O)[O-])c1.CS(=O)(=O)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7N3O6S.C7H9N3O4S.C7H11N3O2S/c1-17(15,16)4-2-5(9(11)12)7(8)6(3-4)10(13)14;1-15(13,14)4-2-5(8)7(9)6(3-4)10(11)12;1-13(11,12)4-2-5(8)7(10)6(9)3-4/h2-3H,8H2,1H3;2-3H,8-9H2,1H3;2-3H,8-10H2,1H3
InChIKeyVUOZFMKSBJOXLG-UHFFFAOYSA-N
MW693.70 g/mol
LogP0.49
Rot. Bonds6

About 5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine

5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine (PubChem CID 161403923) has the molecular formula C21H27N9O12S3 and a molecular weight of 693.70 g/mol. Its IUPAC name is 5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine
PubChem CID161403923
Molecular FormulaC21H27N9O12S3
Molecular Weight693.70 g/mol
Exact Mass693.09
IUPAC Name5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine
SMILESCS(=O)(=O)c1cc(N)c(N)c(N)c1.CS(=O)(=O)c1cc(N)c(N)c([N+](=O)[O-])c1.CS(=O)(=O)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7N3O6S.C7H9N3O4S.C7H11N3O2S/c1-17(15,16)4-2-5(9(11)12)7(8)6(3-4)10(13)14;1-15(13,14)4-2-5(8)7(9)6(3-4)10(11)12;1-13(11,12)4-2-5(8)7(10)6(9)3-4/h2-3H,8H2,1H3;2-3H,8-9H2,1H3;2-3H,8-10H2,1H3
InChIKeyVUOZFMKSBJOXLG-UHFFFAOYSA-N
XLogP0.49
TPSA387.96 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.70
LogP ≤ 50.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfonyl-2,6-dinitroaniline
CID 3715196
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline
CID 23145228
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
(4-methylsulfonyl-2-nitrophenyl)methanamine
CID 44518858
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
3-amino-4-hydroxy-5-nitrobenzenesulfonate
CID 5144731
3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 54042342
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
3-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 175686611
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine?
The IUPAC name of 5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine (CID 161403923) is 5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine.
What is the SMILES notation for 5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine?
The canonical SMILES for 5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine is CS(=O)(=O)c1cc(N)c(N)c(N)c1.CS(=O)(=O)c1cc(N)c(N)c([N+](=O)[O-])c1.CS(=O)(=O)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine?
The InChIKey is VUOZFMKSBJOXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O6S.C7H9N3O4S.C7H11N3O2S/c1-17(15,16)4-2-5(9(11)12)7(8)6(3-4)10(13)14;1-15(13,14)4-2-5(8)7(9)6(3-4)10(11)12;1-13(11,12)4-2-5(8)7(10)6(9)3-4/h2-3H,8H2,1H3;2-3H,8-9H2,1H3;2-3H,8-10H2,1H3.
What are the key properties of 5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine?
5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine has a molecular weight of 693.70 g/mol, XLogP of 0.49, 6 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine is sourced from PubChem (CID 161403923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).