N-[[2-[4-[6-chloro-2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethylamino]methyl]-4-methylbenzenesulfonamide

C29H25ClF3N5O2S — CID 87923696

IUPACN-[[2-[4-[6-chloro-2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethylamino]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCNCCc2ccc(-n3c(-c4ccccn4)nc4cc(C(F)(F)F)c(Cl)cc43)cc2)cc1
InChIInChI=1S/C29H25ClF3N5O2S/c1-19-5-11-22(12-6-19)41(39,40)36-18-34-15-13-20-7-9-21(10-8-20)38-27-17-24(30)23(29(31,32)33)16-26(27)37-28(38)25-4-2-3-14-35-25/h2-12,14,16-17,34,36H,13,15,18H2,1H3
InChIKeyBTUVWQLLJYYULI-UHFFFAOYSA-N
MW600.07 g/mol
LogP6.14
Rot. Bonds9

About N-[[2-[4-[6-chloro-2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethylamino]methyl]-4-methylbenzenesulfonamide

N-[[2-[4-[6-chloro-2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethylamino]methyl]-4-methylbenzenesulfonamide (PubChem CID 87923696) has the molecular formula C29H25ClF3N5O2S and a molecular weight of 600.07 g/mol. Its IUPAC name is N-[[2-[4-[6-chloro-2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethylamino]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-[4-[6-chloro-2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethylamino]methyl]-4-methylbenzenesulfonamide
PubChem CID87923696
Molecular FormulaC29H25ClF3N5O2S
Molecular Weight600.07 g/mol
Exact Mass599.14
IUPAC NameN-[[2-[4-[6-chloro-2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethylamino]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCNCCc2ccc(-n3c(-c4ccccn4)nc4cc(C(F)(F)F)c(Cl)cc43)cc2)cc1
InChIInChI=1S/C29H25ClF3N5O2S/c1-19-5-11-22(12-6-19)41(39,40)36-18-34-15-13-20-7-9-21(10-8-20)38-27-17-24(30)23(29(31,32)33)16-26(27)37-28(38)25-4-2-3-14-35-25/h2-12,14,16-17,34,36H,13,15,18H2,1H3
InChIKeyBTUVWQLLJYYULI-UHFFFAOYSA-N
XLogP6.14
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.07
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[6-chloro-2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethylamino]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[2-[4-[6-chloro-2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethylamino]methyl]-4-methylbenzenesulfonamide (CID 87923696) is N-[[2-[4-[6-chloro-2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethylamino]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[2-[4-[6-chloro-2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethylamino]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[2-[4-[6-chloro-2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethylamino]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCNCCc2ccc(-n3c(-c4ccccn4)nc4cc(C(F)(F)F)c(Cl)cc43)cc2)cc1.
What is the InChIKey of N-[[2-[4-[6-chloro-2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethylamino]methyl]-4-methylbenzenesulfonamide?
The InChIKey is BTUVWQLLJYYULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N5O2S/c1-19-5-11-22(12-6-19)41(39,40)36-18-34-15-13-20-7-9-21(10-8-20)38-27-17-24(30)23(29(31,32)33)16-26(27)37-28(38)25-4-2-3-14-35-25/h2-12,14,16-17,34,36H,13,15,18H2,1H3.
What are the key properties of N-[[2-[4-[6-chloro-2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethylamino]methyl]-4-methylbenzenesulfonamide?
N-[[2-[4-[6-chloro-2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethylamino]methyl]-4-methylbenzenesulfonamide has a molecular weight of 600.07 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[6-chloro-2-pyridin-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethylamino]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 87923696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).