(E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

C22H24ClN3O3S2 — CID 17195677

IUPAC(E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H24ClN3O3S2/c23-18-8-5-17(6-9-18)7-14-21(27)25-22(30)24-19-10-12-20(13-11-19)31(28,29)26-15-3-1-2-4-16-26/h5-14H,1-4,15-16H2,(H2,24,25,27,30)/b14-7+
InChIKeyITCDMJQJZRJMLK-VGOFMYFVSA-N
MW478.04 g/mol
LogP4.43
Rot. Bonds5

About (E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 17195677) has the molecular formula C22H24ClN3O3S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is (E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID17195677
Molecular FormulaC22H24ClN3O3S2
Molecular Weight478.04 g/mol
Exact Mass477.09
IUPAC Name(E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H24ClN3O3S2/c23-18-8-5-17(6-9-18)7-14-21(27)25-22(30)24-19-10-12-20(13-11-19)31(28,29)26-15-3-1-2-4-16-26/h5-14H,1-4,15-16H2,(H2,24,25,27,30)/b14-7+
InChIKeyITCDMJQJZRJMLK-VGOFMYFVSA-N
XLogP4.43
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 6171405
(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6211762
(E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6122087
N-(4-chlorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71904513
3-(4-hydroxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 146421331
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
(E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195825
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
CID 1011433
3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 4650029
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920811

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (CID 17195677) is (E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of (E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is ITCDMJQJZRJMLK-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H24ClN3O3S2/c23-18-8-5-17(6-9-18)7-14-21(27)25-22(30)24-19-10-12-20(13-11-19)31(28,29)26-15-3-1-2-4-16-26/h5-14H,1-4,15-16H2,(H2,24,25,27,30)/b14-7+.
What are the key properties of (E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 478.04 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 17195677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).