2-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide

C15H16ClN3O4S — CID 134051150

IUPAC2-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1CNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16ClN3O4S/c1-18(2)24(22,23)15-6-4-3-5-11(15)10-17-13-8-7-12(16)9-14(13)19(20)21/h3-9,17H,10H2,1-2H3
InChIKeyQHMCBZYAUUNDJA-UHFFFAOYSA-N
MW369.83 g/mol
LogP3.11
Rot. Bonds6

About 2-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide

2-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 134051150) has the molecular formula C15H16ClN3O4S and a molecular weight of 369.83 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID134051150
Molecular FormulaC15H16ClN3O4S
Molecular Weight369.83 g/mol
Exact Mass369.06
IUPAC Name2-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1CNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16ClN3O4S/c1-18(2)24(22,23)15-6-4-3-5-11(15)10-17-13-8-7-12(16)9-14(13)19(20)21/h3-9,17H,10H2,1-2H3
InChIKeyQHMCBZYAUUNDJA-UHFFFAOYSA-N
XLogP3.11
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(4-bromo-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide
CID 55500948
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
CID 63667211
2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol
CID 115951186
5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline
CID 63429420
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline
CID 133314887
N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline
CID 66386269
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
5-chloro-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
4-chloro-2-nitro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline
CID 63311796

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide (CID 134051150) is 2-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccccc1CNc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is QHMCBZYAUUNDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4S/c1-18(2)24(22,23)15-6-4-3-5-11(15)10-17-13-8-7-12(16)9-14(13)19(20)21/h3-9,17H,10H2,1-2H3.
What are the key properties of 2-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide?
2-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 369.83 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 134051150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).