N-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

C16H17F2N3O4S2 — CID 36671680

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccccc1SC(F)F)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1
InChIInChI=1S/C16H17F2N3O4S2/c17-16(18)26-14-4-2-1-3-12(14)20-15(22)13-9-11(10-19-13)27(23,24)21-5-7-25-8-6-21/h1-4,9-10,16,19H,5-8H2,(H,20,22)
InChIKeyHJXRRUZLVGRFSH-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.60
Rot. Bonds6

About N-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

N-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 36671680) has the molecular formula C16H17F2N3O4S2 and a molecular weight of 417.46 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID36671680
Molecular FormulaC16H17F2N3O4S2
Molecular Weight417.46 g/mol
Exact Mass417.06
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccccc1SC(F)F)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1
InChIInChI=1S/C16H17F2N3O4S2/c17-16(18)26-14-4-2-1-3-12(14)20-15(22)13-9-11(10-19-13)27(23,24)21-5-7-25-8-6-21/h1-4,9-10,16,19H,5-8H2,(H,20,22)
InChIKeyHJXRRUZLVGRFSH-UHFFFAOYSA-N
XLogP2.60
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide
CID 55514549
4-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 34298858
N-[2-(difluoromethylsulfanyl)phenyl]-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 30840402
4-morpholin-4-ylsulfonyl-N-(4-propan-2-yloxyphenyl)-1H-pyrrole-2-carboxamide
CID 55748899
N-(4-ethylphenyl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18106133
N-[2-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 26181040
4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 16609512
N-(2-methoxydibenzofuran-3-yl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 36671668
N-(3-chloro-4-propan-2-yloxyphenyl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 46423561
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 55413160
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 56569809
4-morpholin-4-ylsulfonyl-N-propyl-1H-pyrrole-2-carboxamide
CID 18104892

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 36671680) is N-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is O=C(Nc1ccccc1SC(F)F)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is HJXRRUZLVGRFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O4S2/c17-16(18)26-14-4-2-1-3-12(14)20-15(22)13-9-11(10-19-13)27(23,24)21-5-7-25-8-6-21/h1-4,9-10,16,19H,5-8H2,(H,20,22).
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 417.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 36671680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).