2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate

C22H32BrN5O6S — CID 118461006

IUPAC2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1cc(C(=O)NCCCN2CCCCCC2)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C22H32BrN5O6S/c1-35(32,33)34-14-13-27(12-7-23)20-16-19(21(28(30)31)15-18(20)17-24)22(29)25-8-6-11-26-9-4-2-3-5-10-26/h15-16H,2-14H2,1H3,(H,25,29)
InChIKeyLGIZSCSWICZGCY-UHFFFAOYSA-N
MW574.50 g/mol
LogP2.64
Rot. Bonds13

About 2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate

2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate (PubChem CID 118461006) has the molecular formula C22H32BrN5O6S and a molecular weight of 574.50 g/mol. Its IUPAC name is 2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
PubChem CID118461006
Molecular FormulaC22H32BrN5O6S
Molecular Weight574.50 g/mol
Exact Mass573.13
IUPAC Name2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1cc(C(=O)NCCCN2CCCCCC2)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C22H32BrN5O6S/c1-35(32,33)34-14-13-27(12-7-23)20-16-19(21(28(30)31)15-18(20)17-24)22(29)25-8-6-11-26-9-4-2-3-5-10-26/h15-16H,2-14H2,1H3,(H,25,29)
InChIKeyLGIZSCSWICZGCY-UHFFFAOYSA-N
XLogP2.64
TPSA145.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90043910
4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid
CID 90044487
2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044563
3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid
CID 90043753
2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986
2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819
2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 141410795
2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 73295641
2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
CID 44596198
4-chloro-2-nitro-N-(3-piperidin-1-ylpropyl)benzamide
CID 43020133
2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
CID 11181008
5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid
CID 90043101

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate (CID 118461006) is 2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate is CS(=O)(=O)OCCN(CCBr)c1cc(C(=O)NCCCN2CCCCCC2)c([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate?
The InChIKey is LGIZSCSWICZGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrN5O6S/c1-35(32,33)34-14-13-27(12-7-23)20-16-19(21(28(30)31)15-18(20)17-24)22(29)25-8-6-11-26-9-4-2-3-5-10-26/h15-16H,2-14H2,1H3,(H,25,29).
What are the key properties of 2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate?
2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate has a molecular weight of 574.50 g/mol, XLogP of 2.64, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 118461006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).