2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate

C12H15ClN4O8S — CID 10454256

IUPAC2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCCl)c1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN4O8S/c1-26(23,24)25-5-4-15(3-2-13)11-9(12(14)18)6-8(16(19)20)7-10(11)17(21)22/h6-7H,2-5H2,1H3,(H2,14,18)
InChIKeyBLCMUMHBRDDXAM-UHFFFAOYSA-N
MW410.79 g/mol
LogP0.62
Rot. Bonds10

About 2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate

2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate (PubChem CID 10454256) has the molecular formula C12H15ClN4O8S and a molecular weight of 410.79 g/mol. Its IUPAC name is 2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate
PubChem CID10454256
Molecular FormulaC12H15ClN4O8S
Molecular Weight410.79 g/mol
Exact Mass410.03
IUPAC Name2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCCl)c1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN4O8S/c1-26(23,24)25-5-4-15(3-2-13)11-9(12(14)18)6-8(16(19)20)7-10(11)17(21)22/h6-7H,2-5H2,1H3,(H2,14,18)
InChIKeyBLCMUMHBRDDXAM-UHFFFAOYSA-N
XLogP0.62
TPSA175.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.79
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 86610319
2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819
2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide
CID 87559682
2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate
CID 158022133
2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 122545097
tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate
CID 86641737
2-[bis(2-chloroethyl)amino]-N-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
CID 87578459
2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
CID 44596198
CID 87874380
CID 87874380
2-[N-(2-bromoethyl)-2,4-dinitro-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]anilino]ethyl methanesulfonate
CID 59325918
2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate
CID 139535393
[3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate
CID 59325913

Frequently Asked Questions

What is the IUPAC name of 2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate (CID 10454256) is 2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate is CS(=O)(=O)OCCN(CCCl)c1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate?
The InChIKey is BLCMUMHBRDDXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O8S/c1-26(23,24)25-5-4-15(3-2-13)11-9(12(14)18)6-8(16(19)20)7-10(11)17(21)22/h6-7H,2-5H2,1H3,(H2,14,18).
What are the key properties of 2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate?
2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate has a molecular weight of 410.79 g/mol, XLogP of 0.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 10454256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).