(6R,7R)-7-(3,4-dichlorophenyl)-N-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-oxazepane-6-carboxamide

C19H17Cl2F3N2O4S — CID 66976491

IUPAC(6R,7R)-7-(3,4-dichlorophenyl)-N-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-oxazepane-6-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2F3N2O4S/c20-15-6-1-11(9-16(15)21)17-14(10-25-7-8-30-17)18(27)26-31(28,29)13-4-2-12(3-5-13)19(22,23)24/h1-6,9,14,17,25H,7-8,10H2,(H,26,27)/t14-,17+/m1/s1
InChIKeyDZIIROPAUBDIGA-PBHICJAKSA-N
MW497.32 g/mol
LogP3.79
Rot. Bonds4

About (6R,7R)-7-(3,4-dichlorophenyl)-N-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-oxazepane-6-carboxamide

(6R,7R)-7-(3,4-dichlorophenyl)-N-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-oxazepane-6-carboxamide (PubChem CID 66976491) has the molecular formula C19H17Cl2F3N2O4S and a molecular weight of 497.32 g/mol. Its IUPAC name is (6R,7R)-7-(3,4-dichlorophenyl)-N-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-oxazepane-6-carboxamide.

Molecular Properties

Compound Name(6R,7R)-7-(3,4-dichlorophenyl)-N-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-oxazepane-6-carboxamide
PubChem CID66976491
Molecular FormulaC19H17Cl2F3N2O4S
Molecular Weight497.32 g/mol
Exact Mass496.02
IUPAC Name(6R,7R)-7-(3,4-dichlorophenyl)-N-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-oxazepane-6-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2F3N2O4S/c20-15-6-1-11(9-16(15)21)17-14(10-25-7-8-30-17)18(27)26-31(28,29)13-4-2-12(3-5-13)19(22,23)24/h1-6,9,14,17,25H,7-8,10H2,(H,26,27)/t14-,17+/m1/s1
InChIKeyDZIIROPAUBDIGA-PBHICJAKSA-N
XLogP3.79
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.32
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-(3,4-dichlorophenyl)-N-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-oxazepane-6-carboxamide?
The IUPAC name of (6R,7R)-7-(3,4-dichlorophenyl)-N-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-oxazepane-6-carboxamide (CID 66976491) is (6R,7R)-7-(3,4-dichlorophenyl)-N-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-oxazepane-6-carboxamide.
What is the SMILES notation for (6R,7R)-7-(3,4-dichlorophenyl)-N-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-oxazepane-6-carboxamide?
The canonical SMILES for (6R,7R)-7-(3,4-dichlorophenyl)-N-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-oxazepane-6-carboxamide is O=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (6R,7R)-7-(3,4-dichlorophenyl)-N-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-oxazepane-6-carboxamide?
The InChIKey is DZIIROPAUBDIGA-PBHICJAKSA-N. The full InChI is InChI=1S/C19H17Cl2F3N2O4S/c20-15-6-1-11(9-16(15)21)17-14(10-25-7-8-30-17)18(27)26-31(28,29)13-4-2-12(3-5-13)19(22,23)24/h1-6,9,14,17,25H,7-8,10H2,(H,26,27)/t14-,17+/m1/s1.
What are the key properties of (6R,7R)-7-(3,4-dichlorophenyl)-N-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-oxazepane-6-carboxamide?
(6R,7R)-7-(3,4-dichlorophenyl)-N-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-oxazepane-6-carboxamide has a molecular weight of 497.32 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-(3,4-dichlorophenyl)-N-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-oxazepane-6-carboxamide is sourced from PubChem (CID 66976491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).