[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid

C23H25FN2O4S2 — CID 68728423

IUPAC[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCc1c(CN(CC(C)(C)C)C(=O)O)sc(S(=O)(=O)c2ccccc2)c1-c1cccnc1F
InChIInChI=1S/C23H25FN2O4S2/c1-15-18(13-26(22(27)28)14-23(2,3)4)31-21(19(15)17-11-8-12-25-20(17)24)32(29,30)16-9-6-5-7-10-16/h5-12H,13-14H2,1-4H3,(H,27,28)
InChIKeyJTVOIOKEIBZTFS-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.62
Rot. Bonds6

About [5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid

[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 68728423) has the molecular formula C23H25FN2O4S2 and a molecular weight of 476.60 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID68728423
Molecular FormulaC23H25FN2O4S2
Molecular Weight476.60 g/mol
Exact Mass476.12
IUPAC Name[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCc1c(CN(CC(C)(C)C)C(=O)O)sc(S(=O)(=O)c2ccccc2)c1-c1cccnc1F
InChIInChI=1S/C23H25FN2O4S2/c1-15-18(13-26(22(27)28)14-23(2,3)4)31-21(19(15)17-11-8-12-25-20(17)24)32(29,30)16-9-6-5-7-10-16/h5-12H,13-14H2,1-4H3,(H,27,28)
InChIKeyJTVOIOKEIBZTFS-UHFFFAOYSA-N
XLogP5.62
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 68728278
2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride
CID 68730318
[5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate
CID 140538045
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid
CID 67177941
2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67395876
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67399485
[1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 67398057
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67399476
2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67398446
[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-methylcarbamic acid
CID 68926375
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67396951
[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 87384314

Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid (CID 68728423) is [5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid is Cc1c(CN(CC(C)(C)C)C(=O)O)sc(S(=O)(=O)c2ccccc2)c1-c1cccnc1F.
What is the InChIKey of [5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is JTVOIOKEIBZTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S2/c1-15-18(13-26(22(27)28)14-23(2,3)4)31-21(19(15)17-11-8-12-25-20(17)24)32(29,30)16-9-6-5-7-10-16/h5-12H,13-14H2,1-4H3,(H,27,28).
What are the key properties of [5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 476.60 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 68728423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).