N-(2,4-difluorophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide

C22H23F2N3O3S2 — CID 55887242

IUPACN-(2,4-difluorophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(Cc1cccs1)c1ccc(F)cc1F
InChIInChI=1S/C22H23F2N3O3S2/c1-25-15-18(32(29,30)26-9-3-2-4-10-26)13-21(25)22(28)27(14-17-6-5-11-31-17)20-8-7-16(23)12-19(20)24/h5-8,11-13,15H,2-4,9-10,14H2,1H3
InChIKeyXMBWHSCWHXBKLS-UHFFFAOYSA-N
MW479.57 g/mol
LogP4.39
Rot. Bonds6

About N-(2,4-difluorophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide

N-(2,4-difluorophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide (PubChem CID 55887242) has the molecular formula C22H23F2N3O3S2 and a molecular weight of 479.57 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
PubChem CID55887242
Molecular FormulaC22H23F2N3O3S2
Molecular Weight479.57 g/mol
Exact Mass479.11
IUPAC NameN-(2,4-difluorophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(Cc1cccs1)c1ccc(F)cc1F
InChIInChI=1S/C22H23F2N3O3S2/c1-25-15-18(32(29,30)26-9-3-2-4-10-26)13-21(25)22(28)27(14-17-6-5-11-31-17)20-8-7-16(23)12-19(20)24/h5-8,11-13,15H,2-4,9-10,14H2,1H3
InChIKeyXMBWHSCWHXBKLS-UHFFFAOYSA-N
XLogP4.39
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-difluorophenyl)-N,1-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 52837374
4-(difluoromethylsulfonyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60533915
N-ethyl-1-methyl-N-phenyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 18102236
1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 30902869
N-(2-methoxyphenyl)-N,1-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 22519031
(3S)-N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 96543522
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55632145
N-ethyl-1-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 22518978
1-(4-fluorophenyl)sulfonyl-N-methyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 18114209
N-(2,4-difluorophenyl)-1,3-dimethyl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 55887371
N-(2,4-difluorophenyl)-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)propanamide
CID 55886990
N,1-dimethyl-N-[(2-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 18103125

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide (CID 55887242) is N-(2,4-difluorophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide is Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(Cc1cccs1)c1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is XMBWHSCWHXBKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S2/c1-25-15-18(32(29,30)26-9-3-2-4-10-26)13-21(25)22(28)27(14-17-6-5-11-31-17)20-8-7-16(23)12-19(20)24/h5-8,11-13,15H,2-4,9-10,14H2,1H3.
What are the key properties of N-(2,4-difluorophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide?
N-(2,4-difluorophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 479.57 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 55887242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).