5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide

C14H19Cl2N3O6S — CID 90043079

IUPAC5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(C(=O)NCCO)cc1N(CCCl)CCCl
InChIInChI=1S/C14H19Cl2N3O6S/c1-26(24,25)13-9-11(19(22)23)10(14(21)17-4-7-20)8-12(13)18(5-2-15)6-3-16/h8-9,20H,2-7H2,1H3,(H,17,21)
InChIKeyJZHJHMVJHMAAEI-UHFFFAOYSA-N
MW428.29 g/mol
LogP1.00
Rot. Bonds10

About 5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide

5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide (PubChem CID 90043079) has the molecular formula C14H19Cl2N3O6S and a molecular weight of 428.29 g/mol. Its IUPAC name is 5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide.

Molecular Properties

Compound Name5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide
PubChem CID90043079
Molecular FormulaC14H19Cl2N3O6S
Molecular Weight428.29 g/mol
Exact Mass427.04
IUPAC Name5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(C(=O)NCCO)cc1N(CCCl)CCCl
InChIInChI=1S/C14H19Cl2N3O6S/c1-26(24,25)13-9-11(19(22)23)10(14(21)17-4-7-20)8-12(13)18(5-2-15)6-3-16/h8-9,20H,2-7H2,1H3,(H,17,21)
InChIKeyJZHJHMVJHMAAEI-UHFFFAOYSA-N
XLogP1.00
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044182
5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid
CID 90043101
5-(dihexylamino)-4-fluoro-N-hexyl-2-nitrobenzamide
CID 132819478
2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986
3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 90044291
2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane
CID 143639792
5-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-nitrobenzamide
CID 60526996
2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044563
N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide
CID 141410807
2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
CID 44596198
4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
CID 10517565
2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide
CID 87559682

Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide?
The IUPAC name of 5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide (CID 90043079) is 5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide.
What is the SMILES notation for 5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide?
The canonical SMILES for 5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide is CS(=O)(=O)c1cc([N+](=O)[O-])c(C(=O)NCCO)cc1N(CCCl)CCCl.
What is the InChIKey of 5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide?
The InChIKey is JZHJHMVJHMAAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O6S/c1-26(24,25)13-9-11(19(22)23)10(14(21)17-4-7-20)8-12(13)18(5-2-15)6-3-16/h8-9,20H,2-7H2,1H3,(H,17,21).
What are the key properties of 5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide?
5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide has a molecular weight of 428.29 g/mol, XLogP of 1.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide is sourced from PubChem (CID 90043079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).