N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]prop-2-enamide

C18H14ClF2NO4S — CID 58950111

IUPACN-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COc2c(F)ccc(F)c2[C@@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClF2NO4S/c1-2-15(23)22-14-9-26-17-13(21)8-7-12(20)16(17)18(14)27(24,25)11-5-3-10(19)4-6-11/h2-8,14,18H,1,9H2,(H,22,23)/t14-,18+/m0/s1
InChIKeyBFMBZVFMELETPG-KBXCAEBGSA-N
MW413.83 g/mol
LogP3.20
Rot. Bonds4

About N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]prop-2-enamide

N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]prop-2-enamide (PubChem CID 58950111) has the molecular formula C18H14ClF2NO4S and a molecular weight of 413.83 g/mol. Its IUPAC name is N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]prop-2-enamide
PubChem CID58950111
Molecular FormulaC18H14ClF2NO4S
Molecular Weight413.83 g/mol
Exact Mass413.03
IUPAC NameN-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COc2c(F)ccc(F)c2[C@@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClF2NO4S/c1-2-15(23)22-14-9-26-17-13(21)8-7-12(20)16(17)18(14)27(24,25)11-5-3-10(19)4-6-11/h2-8,14,18H,1,9H2,(H,22,23)/t14-,18+/m0/s1
InChIKeyBFMBZVFMELETPG-KBXCAEBGSA-N
XLogP3.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]prop-2-enamide?
The IUPAC name of N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]prop-2-enamide (CID 58950111) is N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COc2c(F)ccc(F)c2[C@@H]1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]prop-2-enamide?
The InChIKey is BFMBZVFMELETPG-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H14ClF2NO4S/c1-2-15(23)22-14-9-26-17-13(21)8-7-12(20)16(17)18(14)27(24,25)11-5-3-10(19)4-6-11/h2-8,14,18H,1,9H2,(H,22,23)/t14-,18+/m0/s1.
What are the key properties of N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]prop-2-enamide?
N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]prop-2-enamide has a molecular weight of 413.83 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]prop-2-enamide is sourced from PubChem (CID 58950111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).