methyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate

C18H18F3N3O6S — CID 55855713

IUPACmethyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H18F3N3O6S/c1-29-17(26)24-13-4-2-12(3-5-13)23-16(25)10-11-22-31(27,28)15-8-6-14(7-9-15)30-18(19,20)21/h2-9,22H,10-11H2,1H3,(H,23,25)(H,24,26)
InChIKeyDNZRVMDFUGIERL-UHFFFAOYSA-N
MW461.42 g/mol
LogP3.07
Rot. Bonds8

About methyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate

methyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate (PubChem CID 55855713) has the molecular formula C18H18F3N3O6S and a molecular weight of 461.42 g/mol. Its IUPAC name is methyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate
PubChem CID55855713
Molecular FormulaC18H18F3N3O6S
Molecular Weight461.42 g/mol
Exact Mass461.09
IUPAC Namemethyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H18F3N3O6S/c1-29-17(26)24-13-4-2-12(3-5-13)23-16(25)10-11-22-31(27,28)15-8-6-14(7-9-15)30-18(19,20)21/h2-9,22H,10-11H2,1H3,(H,23,25)(H,24,26)
InChIKeyDNZRVMDFUGIERL-UHFFFAOYSA-N
XLogP3.07
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 3300002
3-[(4-fluorophenyl)sulfonylamino]-N-(4-methoxyphenyl)propanamide
CID 17192102
N-(4-acetamidophenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192669
N-[4-(trifluoromethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 24538040
N-propan-2-yl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 27648395
2-chloro-4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]benzamide
CID 55641818
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 26560503
methyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate
CID 9413514
4-[(4-fluorophenyl)sulfonylamino]-N-(4-methoxyphenyl)butanamide
CID 9411896
methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate
CID 982255
3-[(4-methoxyphenyl)sulfonylamino]-N-pyridin-4-ylpropanamide
CID 17192611
N-[(3,5-dimethoxyphenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 55577873

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate (CID 55855713) is methyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate is COC(=O)Nc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of methyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate?
The InChIKey is DNZRVMDFUGIERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O6S/c1-29-17(26)24-13-4-2-12(3-5-13)23-16(25)10-11-22-31(27,28)15-8-6-14(7-9-15)30-18(19,20)21/h2-9,22H,10-11H2,1H3,(H,23,25)(H,24,26).
What are the key properties of methyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate?
methyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate has a molecular weight of 461.42 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate is sourced from PubChem (CID 55855713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).