[3-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl] N-methyl-N-[3-(methylamino)propyl]sulfamate

About [3-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl] N-methyl-N-[3-(methylamino)propyl]sulfamate

[3-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl] N-methyl-N-[3-(methylamino)propyl]sulfamate (PubChem CID 143424784) has the molecular formula C26H28F3N5O5S2 and a molecular weight of 611.67 g/mol. Its IUPAC name is [3-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl] N-methyl-N-[3-(methylamino)propyl]sulfamate.

Molecular Properties

Compound Name	[3-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl] N-methyl-N-[3-(methylamino)propyl]sulfamate
PubChem CID	143424784
Molecular Formula	C26H28F3N5O5S2
Molecular Weight	611.67 g/mol
Exact Mass	611.15
IUPAC Name	[3-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl] N-methyl-N-[3-(methylamino)propyl]sulfamate
SMILES	CNCCCN(C)S(=O)(=O)Oc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4C(F)(F)F)c(C(N)=O)s3)c2c1
InChI	InChI=1S/C26H28F3N5O5S2/c1-16(18-7-4-5-8-19(18)26(27,28)29)38-22-14-23(40-24(22)25(30)35)34-15-32-20-10-9-17(13-21(20)34)39-41(36,37)33(3)12-6-11-31-2/h4-5,7-10,13-16,31H,6,11-12H2,1-3H3,(H2,30,35)/t16-/m1/s1
InChIKey	MXCXBDNISBYLPY-MRXNPFEDSA-N
XLogP	4.51
TPSA	128.78 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.67
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl] N-methyl-N-[3-(methylamino)propyl]sulfamate?

The IUPAC name of [3-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl] N-methyl-N-[3-(methylamino)propyl]sulfamate (CID 143424784) is [3-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl] N-methyl-N-[3-(methylamino)propyl]sulfamate.

What is the SMILES notation for [3-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl] N-methyl-N-[3-(methylamino)propyl]sulfamate?

The canonical SMILES for [3-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl] N-methyl-N-[3-(methylamino)propyl]sulfamate is CNCCCN(C)S(=O)(=O)Oc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4C(F)(F)F)c(C(N)=O)s3)c2c1.

What is the InChIKey of [3-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl] N-methyl-N-[3-(methylamino)propyl]sulfamate?

The InChIKey is MXCXBDNISBYLPY-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H28F3N5O5S2/c1-16(18-7-4-5-8-19(18)26(27,28)29)38-22-14-23(40-24(22)25(30)35)34-15-32-20-10-9-17(13-21(20)34)39-41(36,37)33(3)12-6-11-31-2/h4-5,7-10,13-16,31H,6,11-12H2,1-3H3,(H2,30,35)/t16-/m1/s1.

What are the key properties of [3-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl] N-methyl-N-[3-(methylamino)propyl]sulfamate?

[3-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl] N-methyl-N-[3-(methylamino)propyl]sulfamate has a molecular weight of 611.67 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-carbamoyl-4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazol-5-yl] N-methyl-N-[3-(methylamino)propyl]sulfamate is sourced from PubChem (CID 143424784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).