N-(4-amino-2-chloro-5-nitrophenyl)-N-(2-chloroethyl)benzenesulfonamide

C14H13Cl2N3O4S — CID 18413385

IUPACN-(4-amino-2-chloro-5-nitrophenyl)-N-(2-chloroethyl)benzenesulfonamide
SMILESNc1cc(Cl)c(N(CCCl)S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13Cl2N3O4S/c15-6-7-18(24(22,23)10-4-2-1-3-5-10)13-9-14(19(20)21)12(17)8-11(13)16/h1-5,8-9H,6-7,17H2
InChIKeyVCBMIWFCFGVHEE-UHFFFAOYSA-N
MW390.25 g/mol
LogP3.26
Rot. Bonds6

About N-(4-amino-2-chloro-5-nitrophenyl)-N-(2-chloroethyl)benzenesulfonamide

N-(4-amino-2-chloro-5-nitrophenyl)-N-(2-chloroethyl)benzenesulfonamide (PubChem CID 18413385) has the molecular formula C14H13Cl2N3O4S and a molecular weight of 390.25 g/mol. Its IUPAC name is N-(4-amino-2-chloro-5-nitrophenyl)-N-(2-chloroethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-amino-2-chloro-5-nitrophenyl)-N-(2-chloroethyl)benzenesulfonamide
PubChem CID18413385
Molecular FormulaC14H13Cl2N3O4S
Molecular Weight390.25 g/mol
Exact Mass389.00
IUPAC NameN-(4-amino-2-chloro-5-nitrophenyl)-N-(2-chloroethyl)benzenesulfonamide
SMILESNc1cc(Cl)c(N(CCCl)S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13Cl2N3O4S/c15-6-7-18(24(22,23)10-4-2-1-3-5-10)13-9-14(19(20)21)12(17)8-11(13)16/h1-5,8-9H,6-7,17H2
InChIKeyVCBMIWFCFGVHEE-UHFFFAOYSA-N
XLogP3.26
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide
CID 18413394
2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetamide
CID 50895400
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
4-chloro-2-nitro-5-phenylsulfanylaniline
CID 13166638
5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline
CID 170499722
3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50893387
3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide
CID 38893102
4-(chloromethylsulfonyl)-2-nitroaniline
CID 13193530
3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
CID 50894165
4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid
CID 50894193
N-(2-hydrazinyl-2-oxoethyl)-2-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 50895365
2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetate
CID 8705400

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-chloro-5-nitrophenyl)-N-(2-chloroethyl)benzenesulfonamide?
The IUPAC name of N-(4-amino-2-chloro-5-nitrophenyl)-N-(2-chloroethyl)benzenesulfonamide (CID 18413385) is N-(4-amino-2-chloro-5-nitrophenyl)-N-(2-chloroethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-amino-2-chloro-5-nitrophenyl)-N-(2-chloroethyl)benzenesulfonamide?
The canonical SMILES for N-(4-amino-2-chloro-5-nitrophenyl)-N-(2-chloroethyl)benzenesulfonamide is Nc1cc(Cl)c(N(CCCl)S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-amino-2-chloro-5-nitrophenyl)-N-(2-chloroethyl)benzenesulfonamide?
The InChIKey is VCBMIWFCFGVHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O4S/c15-6-7-18(24(22,23)10-4-2-1-3-5-10)13-9-14(19(20)21)12(17)8-11(13)16/h1-5,8-9H,6-7,17H2.
What are the key properties of N-(4-amino-2-chloro-5-nitrophenyl)-N-(2-chloroethyl)benzenesulfonamide?
N-(4-amino-2-chloro-5-nitrophenyl)-N-(2-chloroethyl)benzenesulfonamide has a molecular weight of 390.25 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-chloro-5-nitrophenyl)-N-(2-chloroethyl)benzenesulfonamide is sourced from PubChem (CID 18413385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).