4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide

C21H26Cl4N4O5S2 — CID 159787669

IUPAC4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N(CCCl)CCCl)cc1.O=C=Nc1ccc(S(=O)(=O)N(CCCl)CCCl)cc1
InChIInChI=1S/C11H12Cl2N2O3S.C10H14Cl2N2O2S/c12-5-7-15(8-6-13)19(17,18)11-3-1-10(2-4-11)14-9-16;11-5-7-14(8-6-12)17(15,16)10-3-1-9(13)2-4-10/h1-4H,5-8H2;1-4H,5-8,13H2
InChIKeyNIDTVJFKJNBUPI-UHFFFAOYSA-N
MW620.41 g/mol
LogP3.86
Rot. Bonds13

About 4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide

4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide (PubChem CID 159787669) has the molecular formula C21H26Cl4N4O5S2 and a molecular weight of 620.41 g/mol. Its IUPAC name is 4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide
PubChem CID159787669
Molecular FormulaC21H26Cl4N4O5S2
Molecular Weight620.41 g/mol
Exact Mass618.01
IUPAC Name4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N(CCCl)CCCl)cc1.O=C=Nc1ccc(S(=O)(=O)N(CCCl)CCCl)cc1
InChIInChI=1S/C11H12Cl2N2O3S.C10H14Cl2N2O2S/c12-5-7-15(8-6-13)19(17,18)11-3-1-10(2-4-11)14-9-16;11-5-7-14(8-6-12)17(15,16)10-3-1-9(13)2-4-10/h1-4H,5-8H2;1-4H,5-8,13H2
InChIKeyNIDTVJFKJNBUPI-UHFFFAOYSA-N
XLogP3.86
TPSA130.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide?
The IUPAC name of 4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide (CID 159787669) is 4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide.
What is the SMILES notation for 4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide?
The canonical SMILES for 4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide is Nc1ccc(S(=O)(=O)N(CCCl)CCCl)cc1.O=C=Nc1ccc(S(=O)(=O)N(CCCl)CCCl)cc1.
What is the InChIKey of 4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide?
The InChIKey is NIDTVJFKJNBUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3S.C10H14Cl2N2O2S/c12-5-7-15(8-6-13)19(17,18)11-3-1-10(2-4-11)14-9-16;11-5-7-14(8-6-12)17(15,16)10-3-1-9(13)2-4-10/h1-4H,5-8H2;1-4H,5-8,13H2.
What are the key properties of 4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide?
4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide has a molecular weight of 620.41 g/mol, XLogP of 3.86, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide is sourced from PubChem (CID 159787669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).