4-amino-N,N-bis[3-(2-chloroethylsulfonyl)propyl]benzamide

C17H26Cl2N2O5S2 — CID 19834400

IUPAC4-amino-N,N-bis[3-(2-chloroethylsulfonyl)propyl]benzamide
SMILESNc1ccc(C(=O)N(CCCS(=O)(=O)CCCl)CCCS(=O)(=O)CCCl)cc1
InChIInChI=1S/C17H26Cl2N2O5S2/c18-7-13-27(23,24)11-1-9-21(10-2-12-28(25,26)14-8-19)17(22)15-3-5-16(20)6-4-15/h3-6H,1-2,7-14,20H2
InChIKeyKGAIAUYFPAFMRI-UHFFFAOYSA-N
MW473.44 g/mol
LogP1.80
Rot. Bonds13

About 4-amino-N,N-bis[3-(2-chloroethylsulfonyl)propyl]benzamide

4-amino-N,N-bis[3-(2-chloroethylsulfonyl)propyl]benzamide (PubChem CID 19834400) has the molecular formula C17H26Cl2N2O5S2 and a molecular weight of 473.44 g/mol. Its IUPAC name is 4-amino-N,N-bis[3-(2-chloroethylsulfonyl)propyl]benzamide.

Molecular Properties

Compound Name4-amino-N,N-bis[3-(2-chloroethylsulfonyl)propyl]benzamide
PubChem CID19834400
Molecular FormulaC17H26Cl2N2O5S2
Molecular Weight473.44 g/mol
Exact Mass472.07
IUPAC Name4-amino-N,N-bis[3-(2-chloroethylsulfonyl)propyl]benzamide
SMILESNc1ccc(C(=O)N(CCCS(=O)(=O)CCCl)CCCS(=O)(=O)CCCl)cc1
InChIInChI=1S/C17H26Cl2N2O5S2/c18-7-13-27(23,24)11-1-9-21(10-2-12-28(25,26)14-8-19)17(22)15-3-5-16(20)6-4-15/h3-6H,1-2,7-14,20H2
InChIKeyKGAIAUYFPAFMRI-UHFFFAOYSA-N
XLogP1.80
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N,N-bis[3-(2-chloroethylsulfonyl)propyl]benzamide?
The IUPAC name of 4-amino-N,N-bis[3-(2-chloroethylsulfonyl)propyl]benzamide (CID 19834400) is 4-amino-N,N-bis[3-(2-chloroethylsulfonyl)propyl]benzamide.
What is the SMILES notation for 4-amino-N,N-bis[3-(2-chloroethylsulfonyl)propyl]benzamide?
The canonical SMILES for 4-amino-N,N-bis[3-(2-chloroethylsulfonyl)propyl]benzamide is Nc1ccc(C(=O)N(CCCS(=O)(=O)CCCl)CCCS(=O)(=O)CCCl)cc1.
What is the InChIKey of 4-amino-N,N-bis[3-(2-chloroethylsulfonyl)propyl]benzamide?
The InChIKey is KGAIAUYFPAFMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N2O5S2/c18-7-13-27(23,24)11-1-9-21(10-2-12-28(25,26)14-8-19)17(22)15-3-5-16(20)6-4-15/h3-6H,1-2,7-14,20H2.
What are the key properties of 4-amino-N,N-bis[3-(2-chloroethylsulfonyl)propyl]benzamide?
4-amino-N,N-bis[3-(2-chloroethylsulfonyl)propyl]benzamide has a molecular weight of 473.44 g/mol, XLogP of 1.80, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,N-bis[3-(2-chloroethylsulfonyl)propyl]benzamide is sourced from PubChem (CID 19834400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).