N-but-3-enyl-N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-2-thiophen-2-ylacetamide

C25H22ClF2NO4S2 — CID 143513742

IUPACN-but-3-enyl-N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-2-thiophen-2-ylacetamide
SMILESC=CCCN(C(=O)Cc1cccs1)[C@H]1COc2c(F)ccc(F)c2[C@@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF2NO4S2/c1-2-3-12-29(22(30)14-17-5-4-13-34-17)21-15-33-24-20(28)11-10-19(27)23(24)25(21)35(31,32)18-8-6-16(26)7-9-18/h2,4-11,13,21,25H,1,3,12,14-15H2/t21-,25+/m0/s1
InChIKeyYKSFEOBEGJKPGY-SQJMNOBHSA-N
MW538.04 g/mol
LogP5.60
Rot. Bonds8

About N-but-3-enyl-N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-2-thiophen-2-ylacetamide

N-but-3-enyl-N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-2-thiophen-2-ylacetamide (PubChem CID 143513742) has the molecular formula C25H22ClF2NO4S2 and a molecular weight of 538.04 g/mol. Its IUPAC name is N-but-3-enyl-N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-but-3-enyl-N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-2-thiophen-2-ylacetamide
PubChem CID143513742
Molecular FormulaC25H22ClF2NO4S2
Molecular Weight538.04 g/mol
Exact Mass537.06
IUPAC NameN-but-3-enyl-N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-2-thiophen-2-ylacetamide
SMILESC=CCCN(C(=O)Cc1cccs1)[C@H]1COc2c(F)ccc(F)c2[C@@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF2NO4S2/c1-2-3-12-29(22(30)14-17-5-4-13-34-17)21-15-33-24-20(28)11-10-19(27)23(24)25(21)35(31,32)18-8-6-16(26)7-9-18/h2,4-11,13,21,25H,1,3,12,14-15H2/t21-,25+/m0/s1
InChIKeyYKSFEOBEGJKPGY-SQJMNOBHSA-N
XLogP5.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.04
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-but-3-enyl-N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-2-thiophen-2-ylacetamide (CID 143513742) is N-but-3-enyl-N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-but-3-enyl-N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-but-3-enyl-N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-2-thiophen-2-ylacetamide is C=CCCN(C(=O)Cc1cccs1)[C@H]1COc2c(F)ccc(F)c2[C@@H]1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-but-3-enyl-N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-2-thiophen-2-ylacetamide?
The InChIKey is YKSFEOBEGJKPGY-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H22ClF2NO4S2/c1-2-3-12-29(22(30)14-17-5-4-13-34-17)21-15-33-24-20(28)11-10-19(27)23(24)25(21)35(31,32)18-8-6-16(26)7-9-18/h2,4-11,13,21,25H,1,3,12,14-15H2/t21-,25+/m0/s1.
What are the key properties of N-but-3-enyl-N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-2-thiophen-2-ylacetamide?
N-but-3-enyl-N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-2-thiophen-2-ylacetamide has a molecular weight of 538.04 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-N-[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 143513742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).