N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide

C16H18FN3O3S2 — CID 40895893

IUPACN-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
SMILESCNS(=O)(=O)c1cc(C(=O)N[C@H]2CCSc3c(F)cccc32)n(C)c1
InChIInChI=1S/C16H18FN3O3S2/c1-18-25(22,23)10-8-14(20(2)9-10)16(21)19-13-6-7-24-15-11(13)4-3-5-12(15)17/h3-5,8-9,13,18H,6-7H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyOLXWAJJCXYXXJH-ZDUSSCGKSA-N
MW383.47 g/mol
LogP2.04
Rot. Bonds4

About N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide

N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide (PubChem CID 40895893) has the molecular formula C16H18FN3O3S2 and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
PubChem CID40895893
Molecular FormulaC16H18FN3O3S2
Molecular Weight383.47 g/mol
Exact Mass383.08
IUPAC NameN-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
SMILESCNS(=O)(=O)c1cc(C(=O)N[C@H]2CCSc3c(F)cccc32)n(C)c1
InChIInChI=1S/C16H18FN3O3S2/c1-18-25(22,23)10-8-14(20(2)9-10)16(21)19-13-6-7-24-15-11(13)4-3-5-12(15)17/h3-5,8-9,13,18H,6-7H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyOLXWAJJCXYXXJH-ZDUSSCGKSA-N
XLogP2.04
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 17433637
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylsulfamoyl)benzamide
CID 55462599
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 51272867
3-(diethylsulfamoyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17477542
4-(dimethylsulfamoyl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26007631
2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfamoyl)benzamide
CID 41176413
N-cyclopentyl-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 34366355
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 17475582
N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide
CID 25401649
4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide
CID 25402071

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide?
The IUPAC name of N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide (CID 40895893) is N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide is CNS(=O)(=O)c1cc(C(=O)N[C@H]2CCSc3c(F)cccc32)n(C)c1.
What is the InChIKey of N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide?
The InChIKey is OLXWAJJCXYXXJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18FN3O3S2/c1-18-25(22,23)10-8-14(20(2)9-10)16(21)19-13-6-7-24-15-11(13)4-3-5-12(15)17/h3-5,8-9,13,18H,6-7H2,1-2H3,(H,19,21)/t13-/m0/s1.
What are the key properties of N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide?
N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide is sourced from PubChem (CID 40895893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).