N-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

C19H17ClN2O3S — CID 20954835

IUPACN-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(Nc1ccc(C(=O)NCc2ccccc2Cl)cc1)C1=CSCCO1
InChIInChI=1S/C19H17ClN2O3S/c20-16-4-2-1-3-14(16)11-21-18(23)13-5-7-15(8-6-13)22-19(24)17-12-26-10-9-25-17/h1-8,12H,9-11H2,(H,21,23)(H,22,24)
InChIKeyDOTVTRWWLVXPKS-UHFFFAOYSA-N
MW388.88 g/mol
LogP3.81
Rot. Bonds5

About N-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20954835) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is N-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20954835
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC NameN-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(Nc1ccc(C(=O)NCc2ccccc2Cl)cc1)C1=CSCCO1
InChIInChI=1S/C19H17ClN2O3S/c20-16-4-2-1-3-14(16)11-21-18(23)13-5-7-15(8-6-13)22-19(24)17-12-26-10-9-25-17/h1-8,12H,9-11H2,(H,21,23)(H,22,24)
InChIKeyDOTVTRWWLVXPKS-UHFFFAOYSA-N
XLogP3.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20954835) is N-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is O=C(Nc1ccc(C(=O)NCc2ccccc2Cl)cc1)C1=CSCCO1.
What is the InChIKey of N-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is DOTVTRWWLVXPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c20-16-4-2-1-3-14(16)11-21-18(23)13-5-7-15(8-6-13)22-19(24)17-12-26-10-9-25-17/h1-8,12H,9-11H2,(H,21,23)(H,22,24).
What are the key properties of N-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 388.88 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20954835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).