4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide

C20H20N4O4S — CID 9282102

IUPAC4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCN(CCc1ccccn1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O4S/c1-23(14-12-16-7-5-6-13-21-16)19-11-10-18(15-20(19)24(25)26)29(27,28)22-17-8-3-2-4-9-17/h2-11,13,15,22H,12,14H2,1H3
InChIKeyXCTSOKLYGHKIEX-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.47
Rot. Bonds8

About 4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide

4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 9282102) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
PubChem CID9282102
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCN(CCc1ccccn1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O4S/c1-23(14-12-16-7-5-6-13-21-16)19-11-10-18(15-20(19)24(25)26)29(27,28)22-17-8-3-2-4-9-17/h2-11,13,15,22H,12,14H2,1H3
InChIKeyXCTSOKLYGHKIEX-UHFFFAOYSA-N
XLogP3.47
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
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

N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 7923071
4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 9183438
[2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrophenyl]methanol
CID 28963656
2-[methyl(2-pyridin-2-ylethyl)amino]-4-nitrobenzenesulfonamide
CID 133462710
4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 133271804
(1R)-1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 63370919
N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide
CID 9113172
4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 4878966
1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanone
CID 43565070
N-ethyl-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 6736317
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 55393879

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide (CID 9282102) is 4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide is CN(CCc1ccccn1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is XCTSOKLYGHKIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-23(14-12-16-7-5-6-13-21-16)19-11-10-18(15-20(19)24(25)26)29(27,28)22-17-8-3-2-4-9-17/h2-11,13,15,22H,12,14H2,1H3.
What are the key properties of 4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide?
4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 412.47 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 9282102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).