S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate

C17H17ClF3N3O6S3 — CID 19065194

IUPACS-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate
SMILESCNSC(=O)NS(=O)(=O)c1sc(CCNC(=O)c2cc(Cl)ccc2OC)cc1OC(F)(F)F
InChIInChI=1S/C17H17ClF3N3O6S3/c1-22-32-16(26)24-33(27,28)15-13(30-17(19,20)21)8-10(31-15)5-6-23-14(25)11-7-9(18)3-4-12(11)29-2/h3-4,7-8,22H,5-6H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyFSWJPEBBOIVGQY-UHFFFAOYSA-N
MW547.99 g/mol
LogP3.55
Rot. Bonds9

About S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate

S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate (PubChem CID 19065194) has the molecular formula C17H17ClF3N3O6S3 and a molecular weight of 547.99 g/mol. Its IUPAC name is S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate.

Molecular Properties

Compound NameS-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate
PubChem CID19065194
Molecular FormulaC17H17ClF3N3O6S3
Molecular Weight547.99 g/mol
Exact Mass546.99
IUPAC NameS-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate
SMILESCNSC(=O)NS(=O)(=O)c1sc(CCNC(=O)c2cc(Cl)ccc2OC)cc1OC(F)(F)F
InChIInChI=1S/C17H17ClF3N3O6S3/c1-22-32-16(26)24-33(27,28)15-13(30-17(19,20)21)8-10(31-15)5-6-23-14(25)11-7-9(18)3-4-12(11)29-2/h3-4,7-8,22H,5-6H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyFSWJPEBBOIVGQY-UHFFFAOYSA-N
XLogP3.55
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.99
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate
CID 18476520
5-chloro-2-methoxy-N-(2-thiophen-2-ylethyl)benzamide
CID 17403894
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
CID 89193548
CID 89193548
5-chloro-2-methoxy-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]benzamide
CID 10689023
5-chloro-2-methoxy-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 170994520
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2,3,4-trifluorobenzamide
CID 108540873
5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide
CID 23553792
2-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]acetic acid
CID 23453045
S-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
CID 22100490
N-[2-(benzenesulfonyl)ethyl]-5-chloro-2-methoxybenzamide
CID 47038015
5-chloro-N-[2-(2,2-dimethylpropanoylamino)ethyl]-2-methoxybenzamide
CID 108540892

Frequently Asked Questions

What is the IUPAC name of S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate?
The IUPAC name of S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate (CID 19065194) is S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate.
What is the SMILES notation for S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate?
The canonical SMILES for S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate is CNSC(=O)NS(=O)(=O)c1sc(CCNC(=O)c2cc(Cl)ccc2OC)cc1OC(F)(F)F.
What is the InChIKey of S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate?
The InChIKey is FSWJPEBBOIVGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O6S3/c1-22-32-16(26)24-33(27,28)15-13(30-17(19,20)21)8-10(31-15)5-6-23-14(25)11-7-9(18)3-4-12(11)29-2/h3-4,7-8,22H,5-6H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate?
S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate has a molecular weight of 547.99 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate is sourced from PubChem (CID 19065194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).