N-[2-(2-chloro-6-nitroanilino)ethyl]-4-methylbenzenesulfonamide

C15H16ClN3O4S — CID 603768

IUPACN-[2-(2-chloro-6-nitroanilino)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2c(Cl)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16ClN3O4S/c1-11-5-7-12(8-6-11)24(22,23)18-10-9-17-15-13(16)3-2-4-14(15)19(20)21/h2-8,17-18H,9-10H2,1H3
InChIKeyKAHLTLPTEGBRDZ-UHFFFAOYSA-N
MW369.83 g/mol
LogP2.95
Rot. Bonds7

About N-[2-(2-chloro-6-nitroanilino)ethyl]-4-methylbenzenesulfonamide

N-[2-(2-chloro-6-nitroanilino)ethyl]-4-methylbenzenesulfonamide (PubChem CID 603768) has the molecular formula C15H16ClN3O4S and a molecular weight of 369.83 g/mol. Its IUPAC name is N-[2-(2-chloro-6-nitroanilino)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-nitroanilino)ethyl]-4-methylbenzenesulfonamide
PubChem CID603768
Molecular FormulaC15H16ClN3O4S
Molecular Weight369.83 g/mol
Exact Mass369.06
IUPAC NameN-[2-(2-chloro-6-nitroanilino)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2c(Cl)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16ClN3O4S/c1-11-5-7-12(8-6-11)24(22,23)18-10-9-17-15-13(16)3-2-4-14(15)19(20)21/h2-8,17-18H,9-10H2,1H3
InChIKeyKAHLTLPTEGBRDZ-UHFFFAOYSA-N
XLogP2.95
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-[2-(2-chloro-6-nitroanilino)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2-chloro-6-nitroanilino)ethyl]-4-methylbenzenesulfonamide (CID 603768) is N-[2-(2-chloro-6-nitroanilino)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2-chloro-6-nitroanilino)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2-chloro-6-nitroanilino)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNc2c(Cl)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(2-chloro-6-nitroanilino)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is KAHLTLPTEGBRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4S/c1-11-5-7-12(8-6-11)24(22,23)18-10-9-17-15-13(16)3-2-4-14(15)19(20)21/h2-8,17-18H,9-10H2,1H3.
What are the key properties of N-[2-(2-chloro-6-nitroanilino)ethyl]-4-methylbenzenesulfonamide?
N-[2-(2-chloro-6-nitroanilino)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 369.83 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-nitroanilino)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 603768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).