3-[[4-(2-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide

C18H17N5O4S — CID 118514047

IUPAC3-[[4-(2-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C18H17N5O4S/c1-12-9-15(23(24)25)5-6-17(12)21-14-7-8-20-18(11-14)22-13-3-2-4-16(10-13)28(19,26)27/h2-11H,1H3,(H2,19,26,27)(H2,20,21,22)
InChIKeyVPYYRTDNIMEZOK-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.43
Rot. Bonds6

About 3-[[4-(2-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide

3-[[4-(2-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide (PubChem CID 118514047) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-[[4-(2-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(2-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide
PubChem CID118514047
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name3-[[4-(2-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C18H17N5O4S/c1-12-9-15(23(24)25)5-6-17(12)21-14-7-8-20-18(11-14)22-13-3-2-4-16(10-13)28(19,26)27/h2-11H,1H3,(H2,19,26,27)(H2,20,21,22)
InChIKeyVPYYRTDNIMEZOK-UHFFFAOYSA-N
XLogP3.43
TPSA140.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

8-chloro-N-(2-methyl-4-nitrophenyl)quinolin-4-amine
CID 43832735
3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122
N-(3-methyl-4-pyridinyl)-4-nitropyridin-2-amine
CID 162746584
3-[[4-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-pyridinyl]amino]benzenesulfonamide
CID 142168234
N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide
CID 110756916
3-amino-4-(3-methylanilino)benzenesulfonamide
CID 43153464
3-[[3-(3-sulfamoylanilino)-1H-pyrazol-5-yl]amino]benzenesulfonamide
CID 135063681
3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
CID 55081029
4-hydrazinyl-N-(2-methyl-4-nitrophenyl)pyridine-2-carboxamide
CID 62247149
4-iodo-2-methyl-N-(4-nitrophenyl)aniline
CID 4763873
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
[4-(2-methyl-4-nitroanilino)phenyl]-phenylmethanone
CID 18358129

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(2-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide (CID 118514047) is 3-[[4-(2-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(2-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(2-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide is Cc1cc([N+](=O)[O-])ccc1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)c1.
What is the InChIKey of 3-[[4-(2-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide?
The InChIKey is VPYYRTDNIMEZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-12-9-15(23(24)25)5-6-17(12)21-14-7-8-20-18(11-14)22-13-3-2-4-16(10-13)28(19,26)27/h2-11H,1H3,(H2,19,26,27)(H2,20,21,22).
What are the key properties of 3-[[4-(2-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide?
3-[[4-(2-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide has a molecular weight of 399.43 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide is sourced from PubChem (CID 118514047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).