2-(2-amino-3-methylimidazol-4-yl)-N-[4-[bis(2-chloroethyl)amino]phenyl]-N-methylpropane-2-sulfonamide

C18H27Cl2N5O2S — CID 89130290

IUPAC2-(2-amino-3-methylimidazol-4-yl)-N-[4-[bis(2-chloroethyl)amino]phenyl]-N-methylpropane-2-sulfonamide
SMILESCN(c1ccc(N(CCCl)CCCl)cc1)S(=O)(=O)C(C)(C)c1cnc(N)n1C
InChIInChI=1S/C18H27Cl2N5O2S/c1-18(2,16-13-22-17(21)23(16)3)28(26,27)24(4)14-5-7-15(8-6-14)25(11-9-19)12-10-20/h5-8,13H,9-12H2,1-4H3,(H2,21,22)
InChIKeyBZRRABJGXKRVMB-UHFFFAOYSA-N
MW448.42 g/mol
LogP2.99
Rot. Bonds9

About 2-(2-amino-3-methylimidazol-4-yl)-N-[4-[bis(2-chloroethyl)amino]phenyl]-N-methylpropane-2-sulfonamide

2-(2-amino-3-methylimidazol-4-yl)-N-[4-[bis(2-chloroethyl)amino]phenyl]-N-methylpropane-2-sulfonamide (PubChem CID 89130290) has the molecular formula C18H27Cl2N5O2S and a molecular weight of 448.42 g/mol. Its IUPAC name is 2-(2-amino-3-methylimidazol-4-yl)-N-[4-[bis(2-chloroethyl)amino]phenyl]-N-methylpropane-2-sulfonamide.

Molecular Properties

Compound Name2-(2-amino-3-methylimidazol-4-yl)-N-[4-[bis(2-chloroethyl)amino]phenyl]-N-methylpropane-2-sulfonamide
PubChem CID89130290
Molecular FormulaC18H27Cl2N5O2S
Molecular Weight448.42 g/mol
Exact Mass447.13
IUPAC Name2-(2-amino-3-methylimidazol-4-yl)-N-[4-[bis(2-chloroethyl)amino]phenyl]-N-methylpropane-2-sulfonamide
SMILESCN(c1ccc(N(CCCl)CCCl)cc1)S(=O)(=O)C(C)(C)c1cnc(N)n1C
InChIInChI=1S/C18H27Cl2N5O2S/c1-18(2,16-13-22-17(21)23(16)3)28(26,27)24(4)14-5-7-15(8-6-14)25(11-9-19)12-10-20/h5-8,13H,9-12H2,1-4H3,(H2,21,22)
InChIKeyBZRRABJGXKRVMB-UHFFFAOYSA-N
XLogP2.99
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methylimidazol-4-yl)-N-[4-[bis(2-chloroethyl)amino]phenyl]-N-methylpropane-2-sulfonamide?
The IUPAC name of 2-(2-amino-3-methylimidazol-4-yl)-N-[4-[bis(2-chloroethyl)amino]phenyl]-N-methylpropane-2-sulfonamide (CID 89130290) is 2-(2-amino-3-methylimidazol-4-yl)-N-[4-[bis(2-chloroethyl)amino]phenyl]-N-methylpropane-2-sulfonamide.
What is the SMILES notation for 2-(2-amino-3-methylimidazol-4-yl)-N-[4-[bis(2-chloroethyl)amino]phenyl]-N-methylpropane-2-sulfonamide?
The canonical SMILES for 2-(2-amino-3-methylimidazol-4-yl)-N-[4-[bis(2-chloroethyl)amino]phenyl]-N-methylpropane-2-sulfonamide is CN(c1ccc(N(CCCl)CCCl)cc1)S(=O)(=O)C(C)(C)c1cnc(N)n1C.
What is the InChIKey of 2-(2-amino-3-methylimidazol-4-yl)-N-[4-[bis(2-chloroethyl)amino]phenyl]-N-methylpropane-2-sulfonamide?
The InChIKey is BZRRABJGXKRVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl2N5O2S/c1-18(2,16-13-22-17(21)23(16)3)28(26,27)24(4)14-5-7-15(8-6-14)25(11-9-19)12-10-20/h5-8,13H,9-12H2,1-4H3,(H2,21,22).
What are the key properties of 2-(2-amino-3-methylimidazol-4-yl)-N-[4-[bis(2-chloroethyl)amino]phenyl]-N-methylpropane-2-sulfonamide?
2-(2-amino-3-methylimidazol-4-yl)-N-[4-[bis(2-chloroethyl)amino]phenyl]-N-methylpropane-2-sulfonamide has a molecular weight of 448.42 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methylimidazol-4-yl)-N-[4-[bis(2-chloroethyl)amino]phenyl]-N-methylpropane-2-sulfonamide is sourced from PubChem (CID 89130290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).