N,N-bis(2-chloroethyl)-4-[(1-methylsulfonylbenzimidazol-2-yl)methyl]aniline

C19H21Cl2N3O2S — CID 1046648

IUPACN,N-bis(2-chloroethyl)-4-[(1-methylsulfonylbenzimidazol-2-yl)methyl]aniline
SMILESCS(=O)(=O)n1c(Cc2ccc(N(CCCl)CCCl)cc2)nc2ccccc21
InChIInChI=1S/C19H21Cl2N3O2S/c1-27(25,26)24-18-5-3-2-4-17(18)22-19(24)14-15-6-8-16(9-7-15)23(12-10-20)13-11-21/h2-9H,10-14H2,1H3
InChIKeySDDVQNAGYKKBEL-UHFFFAOYSA-N
MW426.37 g/mol
LogP3.72
Rot. Bonds8

About N,N-bis(2-chloroethyl)-4-[(1-methylsulfonylbenzimidazol-2-yl)methyl]aniline

N,N-bis(2-chloroethyl)-4-[(1-methylsulfonylbenzimidazol-2-yl)methyl]aniline (PubChem CID 1046648) has the molecular formula C19H21Cl2N3O2S and a molecular weight of 426.37 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-4-[(1-methylsulfonylbenzimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-4-[(1-methylsulfonylbenzimidazol-2-yl)methyl]aniline
PubChem CID1046648
Molecular FormulaC19H21Cl2N3O2S
Molecular Weight426.37 g/mol
Exact Mass425.07
IUPAC NameN,N-bis(2-chloroethyl)-4-[(1-methylsulfonylbenzimidazol-2-yl)methyl]aniline
SMILESCS(=O)(=O)n1c(Cc2ccc(N(CCCl)CCCl)cc2)nc2ccccc21
InChIInChI=1S/C19H21Cl2N3O2S/c1-27(25,26)24-18-5-3-2-4-17(18)22-19(24)14-15-6-8-16(9-7-15)23(12-10-20)13-11-21/h2-9H,10-14H2,1H3
InChIKeySDDVQNAGYKKBEL-UHFFFAOYSA-N
XLogP3.72
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-4-[(1-methylsulfonylbenzimidazol-2-yl)methyl]aniline?
The IUPAC name of N,N-bis(2-chloroethyl)-4-[(1-methylsulfonylbenzimidazol-2-yl)methyl]aniline (CID 1046648) is N,N-bis(2-chloroethyl)-4-[(1-methylsulfonylbenzimidazol-2-yl)methyl]aniline.
What is the SMILES notation for N,N-bis(2-chloroethyl)-4-[(1-methylsulfonylbenzimidazol-2-yl)methyl]aniline?
The canonical SMILES for N,N-bis(2-chloroethyl)-4-[(1-methylsulfonylbenzimidazol-2-yl)methyl]aniline is CS(=O)(=O)n1c(Cc2ccc(N(CCCl)CCCl)cc2)nc2ccccc21.
What is the InChIKey of N,N-bis(2-chloroethyl)-4-[(1-methylsulfonylbenzimidazol-2-yl)methyl]aniline?
The InChIKey is SDDVQNAGYKKBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2S/c1-27(25,26)24-18-5-3-2-4-17(18)22-19(24)14-15-6-8-16(9-7-15)23(12-10-20)13-11-21/h2-9H,10-14H2,1H3.
What are the key properties of N,N-bis(2-chloroethyl)-4-[(1-methylsulfonylbenzimidazol-2-yl)methyl]aniline?
N,N-bis(2-chloroethyl)-4-[(1-methylsulfonylbenzimidazol-2-yl)methyl]aniline has a molecular weight of 426.37 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-4-[(1-methylsulfonylbenzimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 1046648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).