2-chloro-N-methyl-N-(4-nitrophenyl)pyridin-4-amine;3-[[4-(N-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide

C30H27ClN8O6S — CID 118514270

IUPAC2-chloro-N-methyl-N-(4-nitrophenyl)pyridin-4-amine;3-[[4-(N-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide
SMILESCN(c1ccc([N+](=O)[O-])cc1)c1ccnc(Cl)c1.CN(c1ccc([N+](=O)[O-])cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C18H17N5O4S.C12H10ClN3O2/c1-22(14-5-7-15(8-6-14)23(24)25)16-9-10-20-18(12-16)21-13-3-2-4-17(11-13)28(19,26)27;1-15(11-6-7-14-12(13)8-11)9-2-4-10(5-3-9)16(17)18/h2-12H,1H3,(H,20,21)(H2,19,26,27);2-8H,1H3
InChIKeyHZXOFXOGPPMLNV-UHFFFAOYSA-N
MW663.12 g/mol
LogP6.56
Rot. Bonds9

About 2-chloro-N-methyl-N-(4-nitrophenyl)pyridin-4-amine;3-[[4-(N-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide

2-chloro-N-methyl-N-(4-nitrophenyl)pyridin-4-amine;3-[[4-(N-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide (PubChem CID 118514270) has the molecular formula C30H27ClN8O6S and a molecular weight of 663.12 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-(4-nitrophenyl)pyridin-4-amine;3-[[4-(N-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-(4-nitrophenyl)pyridin-4-amine;3-[[4-(N-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide
PubChem CID118514270
Molecular FormulaC30H27ClN8O6S
Molecular Weight663.12 g/mol
Exact Mass662.15
IUPAC Name2-chloro-N-methyl-N-(4-nitrophenyl)pyridin-4-amine;3-[[4-(N-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide
SMILESCN(c1ccc([N+](=O)[O-])cc1)c1ccnc(Cl)c1.CN(c1ccc([N+](=O)[O-])cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C18H17N5O4S.C12H10ClN3O2/c1-22(14-5-7-15(8-6-14)23(24)25)16-9-10-20-18(12-16)21-13-3-2-4-17(11-13)28(19,26)27;1-15(11-6-7-14-12(13)8-11)9-2-4-10(5-3-9)16(17)18/h2-12H,1H3,(H,20,21)(H2,19,26,27);2-8H,1H3
InChIKeyHZXOFXOGPPMLNV-UHFFFAOYSA-N
XLogP6.56
TPSA190.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.12
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-(4-nitrophenyl)pyridin-4-amine;3-[[4-(N-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide?
The IUPAC name of 2-chloro-N-methyl-N-(4-nitrophenyl)pyridin-4-amine;3-[[4-(N-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide (CID 118514270) is 2-chloro-N-methyl-N-(4-nitrophenyl)pyridin-4-amine;3-[[4-(N-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-methyl-N-(4-nitrophenyl)pyridin-4-amine;3-[[4-(N-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-methyl-N-(4-nitrophenyl)pyridin-4-amine;3-[[4-(N-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide is CN(c1ccc([N+](=O)[O-])cc1)c1ccnc(Cl)c1.CN(c1ccc([N+](=O)[O-])cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)c1.
What is the InChIKey of 2-chloro-N-methyl-N-(4-nitrophenyl)pyridin-4-amine;3-[[4-(N-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide?
The InChIKey is HZXOFXOGPPMLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S.C12H10ClN3O2/c1-22(14-5-7-15(8-6-14)23(24)25)16-9-10-20-18(12-16)21-13-3-2-4-17(11-13)28(19,26)27;1-15(11-6-7-14-12(13)8-11)9-2-4-10(5-3-9)16(17)18/h2-12H,1H3,(H,20,21)(H2,19,26,27);2-8H,1H3.
What are the key properties of 2-chloro-N-methyl-N-(4-nitrophenyl)pyridin-4-amine;3-[[4-(N-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide?
2-chloro-N-methyl-N-(4-nitrophenyl)pyridin-4-amine;3-[[4-(N-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide has a molecular weight of 663.12 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-(4-nitrophenyl)pyridin-4-amine;3-[[4-(N-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide is sourced from PubChem (CID 118514270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).