N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide

C19H20N2O3S2 — CID 41041142

IUPACN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCSc3ccccc32)cc1
InChIInChI=1S/C19H20N2O3S2/c1-2-12-20-26(23,24)15-9-7-14(8-10-15)19(22)21-17-11-13-25-18-6-4-3-5-16(17)18/h2-10,17,20H,1,11-13H2,(H,21,22)/t17-/m0/s1
InChIKeyMSFMYWWKLQXJRU-KRWDZBQOSA-N
MW388.51 g/mol
LogP3.12
Rot. Bonds6

About N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide (PubChem CID 41041142) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide
PubChem CID41041142
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCSc3ccccc32)cc1
InChIInChI=1S/C19H20N2O3S2/c1-2-12-20-26(23,24)15-9-7-14(8-10-15)19(22)21-17-11-13-25-18-6-4-3-5-16(17)18/h2-10,17,20H,1,11-13H2,(H,21,22)/t17-/m0/s1
InChIKeyMSFMYWWKLQXJRU-KRWDZBQOSA-N
XLogP3.12
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 8891035
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(ethylsulfamoyl)benzamide
CID 26006999
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(prop-2-enylamino)acetamide
CID 79285946
3-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 24547813
N-(1-methylpiperidin-4-yl)-4-(prop-2-enylsulfamoyl)benzamide
CID 31098524
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41170038
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfamoyl)benzamide
CID 41176413
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 129420688
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 41083223
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(furan-2-ylmethylsulfamoyl)benzamide
CID 41040754
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylsulfamoyl)benzamide
CID 55462599
N-[4-(cyclohexylsulfamoyl)phenyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 19258102

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide (CID 41041142) is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide is C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCSc3ccccc32)cc1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide?
The InChIKey is MSFMYWWKLQXJRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-2-12-20-26(23,24)15-9-7-14(8-10-15)19(22)21-17-11-13-25-18-6-4-3-5-16(17)18/h2-10,17,20H,1,11-13H2,(H,21,22)/t17-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide?
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide has a molecular weight of 388.51 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide is sourced from PubChem (CID 41041142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).