N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide

C16H18F2N2O2S2 — CID 95259518

IUPACN-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)s1
InChIInChI=1S/C16H18F2N2O2S2/c1-11-2-5-16(23-11)24(21,22)19-9-12-6-7-20(10-12)13-3-4-14(17)15(18)8-13/h2-5,8,12,19H,6-7,9-10H2,1H3/t12-/m0/s1
InChIKeyOEUUBSMNIMBSGK-LBPRGKRZSA-N
MW372.46 g/mol
LogP3.14
Rot. Bonds5

About N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide

N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide (PubChem CID 95259518) has the molecular formula C16H18F2N2O2S2 and a molecular weight of 372.46 g/mol. Its IUPAC name is N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide
PubChem CID95259518
Molecular FormulaC16H18F2N2O2S2
Molecular Weight372.46 g/mol
Exact Mass372.08
IUPAC NameN-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)s1
InChIInChI=1S/C16H18F2N2O2S2/c1-11-2-5-16(23-11)24(21,22)19-9-12-6-7-20(10-12)13-3-4-14(17)15(18)8-13/h2-5,8,12,19H,6-7,9-10H2,1H3/t12-/m0/s1
InChIKeyOEUUBSMNIMBSGK-LBPRGKRZSA-N
XLogP3.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(dimethylamino)phenyl]-2,5-dimethylthiophene-3-sulfonamide
CID 1263335
1-[(2,5-Dimethylthiophen-3-yl)sulfonyl]-4-(4-fluorophenyl)piperazine
CID 1263104
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide
CID 9551582
US9656955, Example 484
CID 90405520
US9656955, Example 517
CID 90405542
4-fluoro-N-(1-(4-(4-fluorophenyl)piperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)benzenesulfonamide
CID 16806603
N-{2-[4-(Dimethylamino)phenyl]-2-(pyrrolidin-1-YL)ethyl}thiophene-2-sulfonamide
CID 20962695
N-(2-(4-(4-fluorophenyl)piperazin-1-yl)ethyl)thiophene-2-sulfonamide
CID 42267656
5-ethyl-N-{2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl}thiophene-2-sulfonamide
CID 42267728
N-(2-(4-(4-fluorophenyl)piperazin-1-yl)ethyl)-5-methylthiophene-2-sulfonamide
CID 42267738
N-(2-(4-(2-fluorophenyl)piperazin-1-yl)ethyl)thiophene-2-sulfonamide
CID 42268111
5-ethyl-N-{2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}thiophene-2-sulfonamide
CID 42268183

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide?
The IUPAC name of N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide (CID 95259518) is N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)s1.
What is the InChIKey of N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide?
The InChIKey is OEUUBSMNIMBSGK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18F2N2O2S2/c1-11-2-5-16(23-11)24(21,22)19-9-12-6-7-20(10-12)13-3-4-14(17)15(18)8-13/h2-5,8,12,19H,6-7,9-10H2,1H3/t12-/m0/s1.
What are the key properties of N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide?
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide has a molecular weight of 372.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 95259518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).