N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide

C25H30Cl2F3N5O2S — CID 67960675

IUPACN-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide
SMILESCn1c(Nc2cc(CNS(=O)(=O)C(C)(C)C)ccc2Cl)nc2cc(Cl)c(N3CCC(C(F)(F)F)CC3)cc21
InChIInChI=1S/C25H30Cl2F3N5O2S/c1-24(2,3)38(36,37)31-14-15-5-6-17(26)19(11-15)32-23-33-20-12-18(27)21(13-22(20)34(23)4)35-9-7-16(8-10-35)25(28,29)30/h5-6,11-13,16,31H,7-10,14H2,1-4H3,(H,32,33)
InChIKeyIBEPOZBGFIEXKJ-UHFFFAOYSA-N
MW592.52 g/mol
LogP6.62
Rot. Bonds6

About N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide

N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide (PubChem CID 67960675) has the molecular formula C25H30Cl2F3N5O2S and a molecular weight of 592.52 g/mol. Its IUPAC name is N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide
PubChem CID67960675
Molecular FormulaC25H30Cl2F3N5O2S
Molecular Weight592.52 g/mol
Exact Mass591.14
IUPAC NameN-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide
SMILESCn1c(Nc2cc(CNS(=O)(=O)C(C)(C)C)ccc2Cl)nc2cc(Cl)c(N3CCC(C(F)(F)F)CC3)cc21
InChIInChI=1S/C25H30Cl2F3N5O2S/c1-24(2,3)38(36,37)31-14-15-5-6-17(26)19(11-15)32-23-33-20-12-18(27)21(13-22(20)34(23)4)35-9-7-16(8-10-35)25(28,29)30/h5-6,11-13,16,31H,7-10,14H2,1-4H3,(H,32,33)
InChIKeyIBEPOZBGFIEXKJ-UHFFFAOYSA-N
XLogP6.62
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.52
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide (CID 67960675) is N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide is Cn1c(Nc2cc(CNS(=O)(=O)C(C)(C)C)ccc2Cl)nc2cc(Cl)c(N3CCC(C(F)(F)F)CC3)cc21.
What is the InChIKey of N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide?
The InChIKey is IBEPOZBGFIEXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2F3N5O2S/c1-24(2,3)38(36,37)31-14-15-5-6-17(26)19(11-15)32-23-33-20-12-18(27)21(13-22(20)34(23)4)35-9-7-16(8-10-35)25(28,29)30/h5-6,11-13,16,31H,7-10,14H2,1-4H3,(H,32,33).
What are the key properties of N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide?
N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide has a molecular weight of 592.52 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 67960675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).