[1-[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C24H26FNO4S2 — CID 68728481

IUPAC[1-[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCc1c(CC(NC(=O)O)C(C)(C)C)sc(S(=O)(=O)c2ccccc2)c1-c1ccccc1F
InChIInChI=1S/C24H26FNO4S2/c1-15-19(14-20(24(2,3)4)26-23(27)28)31-22(21(15)17-12-8-9-13-18(17)25)32(29,30)16-10-6-5-7-11-16/h5-13,20,26H,14H2,1-4H3,(H,27,28)
InChIKeyRHVHCAPZDKJBFC-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.92
Rot. Bonds6

About [1-[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 68728481) has the molecular formula C24H26FNO4S2 and a molecular weight of 475.61 g/mol. Its IUPAC name is [1-[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID68728481
Molecular FormulaC24H26FNO4S2
Molecular Weight475.61 g/mol
Exact Mass475.13
IUPAC Name[1-[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCc1c(CC(NC(=O)O)C(C)(C)C)sc(S(=O)(=O)c2ccccc2)c1-c1ccccc1F
InChIInChI=1S/C24H26FNO4S2/c1-15-19(14-20(24(2,3)4)26-23(27)28)31-22(21(15)17-12-8-9-13-18(17)25)32(29,30)16-10-6-5-7-11-16/h5-13,20,26H,14H2,1-4H3,(H,27,28)
InChIKeyRHVHCAPZDKJBFC-UHFFFAOYSA-N
XLogP5.92
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 68728481) is [1-[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid is Cc1c(CC(NC(=O)O)C(C)(C)C)sc(S(=O)(=O)c2ccccc2)c1-c1ccccc1F.
What is the InChIKey of [1-[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is RHVHCAPZDKJBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4S2/c1-15-19(14-20(24(2,3)4)26-23(27)28)31-22(21(15)17-12-8-9-13-18(17)25)32(29,30)16-10-6-5-7-11-16/h5-13,20,26H,14H2,1-4H3,(H,27,28).
What are the key properties of [1-[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 475.61 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68728481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).