[[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamic acid

C22H32BrF3N4O7S — CID 142231370

IUPAC[[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamic acid
SMILESCC(C)(C)OC(=O)NC(NCC1CCC(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1)NC(=O)O
InChIInChI=1S/C22H32BrF3N4O7S/c1-21(2,3)37-20(33)30-18(29-19(31)32)27-11-13-4-6-14(7-5-13)12-28-38(34,35)17-9-8-15(23)10-16(17)36-22(24,25)26/h8-10,13-14,18,27-29H,4-7,11-12H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyKTVRSBKRHAHVFG-UHFFFAOYSA-N
MW633.48 g/mol
LogP4.10
Rot. Bonds10

About [[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamic acid

[[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamic acid (PubChem CID 142231370) has the molecular formula C22H32BrF3N4O7S and a molecular weight of 633.48 g/mol. Its IUPAC name is [[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamic acid.

Molecular Properties

Compound Name[[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamic acid
PubChem CID142231370
Molecular FormulaC22H32BrF3N4O7S
Molecular Weight633.48 g/mol
Exact Mass632.11
IUPAC Name[[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamic acid
SMILESCC(C)(C)OC(=O)NC(NCC1CCC(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1)NC(=O)O
InChIInChI=1S/C22H32BrF3N4O7S/c1-21(2,3)37-20(33)30-18(29-19(31)32)27-11-13-4-6-14(7-5-13)12-28-38(34,35)17-9-8-15(23)10-16(17)36-22(24,25)26/h8-10,13-14,18,27-29H,4-7,11-12H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyKTVRSBKRHAHVFG-UHFFFAOYSA-N
XLogP4.10
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.48
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamic acid?
The IUPAC name of [[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamic acid (CID 142231370) is [[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamic acid.
What is the SMILES notation for [[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamic acid?
The canonical SMILES for [[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamic acid is CC(C)(C)OC(=O)NC(NCC1CCC(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1)NC(=O)O.
What is the InChIKey of [[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamic acid?
The InChIKey is KTVRSBKRHAHVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrF3N4O7S/c1-21(2,3)37-20(33)30-18(29-19(31)32)27-11-13-4-6-14(7-5-13)12-28-38(34,35)17-9-8-15(23)10-16(17)36-22(24,25)26/h8-10,13-14,18,27-29H,4-7,11-12H2,1-3H3,(H,30,33)(H,31,32).
What are the key properties of [[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamic acid?
[[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamic acid has a molecular weight of 633.48 g/mol, XLogP of 4.10, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamic acid is sourced from PubChem (CID 142231370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).