N-[(4-chlorophenyl)-(diethylaminosulfanyl)carbamoyl]-2,6-difluorobenzamide

C18H18ClF2N3O2S — CID 42630991

IUPACN-[(4-chlorophenyl)-(diethylaminosulfanyl)carbamoyl]-2,6-difluorobenzamide
SMILESCCN(CC)SN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClF2N3O2S/c1-3-23(4-2)27-24(13-10-8-12(19)9-11-13)18(26)22-17(25)16-14(20)6-5-7-15(16)21/h5-11H,3-4H2,1-2H3,(H,22,25,26)
InChIKeySEFZARPLTSYSGI-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.88
Rot. Bonds6

About N-[(4-chlorophenyl)-(diethylaminosulfanyl)carbamoyl]-2,6-difluorobenzamide

N-[(4-chlorophenyl)-(diethylaminosulfanyl)carbamoyl]-2,6-difluorobenzamide (PubChem CID 42630991) has the molecular formula C18H18ClF2N3O2S and a molecular weight of 413.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(diethylaminosulfanyl)carbamoyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(diethylaminosulfanyl)carbamoyl]-2,6-difluorobenzamide
PubChem CID42630991
Molecular FormulaC18H18ClF2N3O2S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC NameN-[(4-chlorophenyl)-(diethylaminosulfanyl)carbamoyl]-2,6-difluorobenzamide
SMILESCCN(CC)SN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClF2N3O2S/c1-3-23(4-2)27-24(13-10-8-12(19)9-11-13)18(26)22-17(25)16-14(20)6-5-7-15(16)21/h5-11H,3-4H2,1-2H3,(H,22,25,26)
InChIKeySEFZARPLTSYSGI-UHFFFAOYSA-N
XLogP4.88
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(diethylaminosulfanyl)carbamoyl]-2,6-difluorobenzamide?
The IUPAC name of N-[(4-chlorophenyl)-(diethylaminosulfanyl)carbamoyl]-2,6-difluorobenzamide (CID 42630991) is N-[(4-chlorophenyl)-(diethylaminosulfanyl)carbamoyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(4-chlorophenyl)-(diethylaminosulfanyl)carbamoyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(4-chlorophenyl)-(diethylaminosulfanyl)carbamoyl]-2,6-difluorobenzamide is CCN(CC)SN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)-(diethylaminosulfanyl)carbamoyl]-2,6-difluorobenzamide?
The InChIKey is SEFZARPLTSYSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N3O2S/c1-3-23(4-2)27-24(13-10-8-12(19)9-11-13)18(26)22-17(25)16-14(20)6-5-7-15(16)21/h5-11H,3-4H2,1-2H3,(H,22,25,26).
What are the key properties of N-[(4-chlorophenyl)-(diethylaminosulfanyl)carbamoyl]-2,6-difluorobenzamide?
N-[(4-chlorophenyl)-(diethylaminosulfanyl)carbamoyl]-2,6-difluorobenzamide has a molecular weight of 413.88 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(diethylaminosulfanyl)carbamoyl]-2,6-difluorobenzamide is sourced from PubChem (CID 42630991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).