N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide

C15H16BrN3O4S — CID 133329975

IUPACN-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C15H16BrN3O4S/c1-11-2-5-13(6-3-11)24(22,23)18-9-8-17-15-7-4-12(19(20)21)10-14(15)16/h2-7,10,17-18H,8-9H2,1H3
InChIKeyGZJCIGKYQSQLKI-UHFFFAOYSA-N
MW414.28 g/mol
LogP3.06
Rot. Bonds7

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

N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide (PubChem CID 133329975) has the molecular formula C15H16BrN3O4S and a molecular weight of 414.28 g/mol. Its IUPAC name is N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide
PubChem CID133329975
Molecular FormulaC15H16BrN3O4S
Molecular Weight414.28 g/mol
Exact Mass413.00
IUPAC NameN-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C15H16BrN3O4S/c1-11-2-5-13(6-3-11)24(22,23)18-9-8-17-15-7-4-12(19(20)21)10-14(15)16/h2-7,10,17-18H,8-9H2,1H3
InChIKeyGZJCIGKYQSQLKI-UHFFFAOYSA-N
XLogP3.06
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.06
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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Related Compounds

2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
4-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310257
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46788858
N-[2-(5-chloro-2-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 2890669
N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide
CID 2919957
4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide
CID 56563872
3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310845
N-[(Z)-2-(2-bromo-4-nitroanilino)-2-(4-methylphenyl)ethenyl]-4-methylbenzenesulfonamide
CID 169409681
N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83030287
2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide
CID 33340755
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline
CID 63829766

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide (CID 133329975) is N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2Br)cc1.
What is the InChIKey of N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is GZJCIGKYQSQLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4S/c1-11-2-5-13(6-3-11)24(22,23)18-9-8-17-15-7-4-12(19(20)21)10-14(15)16/h2-7,10,17-18H,8-9H2,1H3.
What are the key properties of N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide?
N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 414.28 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 133329975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).