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

C18H22BrNO4S2 — CID 68728276

IUPAC[1-[5-(benzenesulfonyl)-4-bromo-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)c1Br
InChIInChI=1S/C18H22BrNO4S2/c1-11-13(10-14(18(2,3)4)20-17(21)22)25-16(15(11)19)26(23,24)12-8-6-5-7-9-12/h5-9,14,20H,10H2,1-4H3,(H,21,22)
InChIKeyLTTIJKVKMKMTLS-UHFFFAOYSA-N
MW460.42 g/mol
LogP4.88
Rot. Bonds5

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

[1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 68728276) has the molecular formula C18H22BrNO4S2 and a molecular weight of 460.42 g/mol. Its IUPAC name is [1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID68728276
Molecular FormulaC18H22BrNO4S2
Molecular Weight460.42 g/mol
Exact Mass459.02
IUPAC Name[1-[5-(benzenesulfonyl)-4-bromo-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)c1Br
InChIInChI=1S/C18H22BrNO4S2/c1-11-13(10-14(18(2,3)4)20-17(21)22)25-16(15(11)19)26(23,24)12-8-6-5-7-9-12/h5-9,14,20H,10H2,1-4H3,(H,21,22)
InChIKeyLTTIJKVKMKMTLS-UHFFFAOYSA-N
XLogP4.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.88
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-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 68728276) is [1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[5-(benzenesulfonyl)-4-bromo-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)c1Br.
What is the InChIKey of [1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is LTTIJKVKMKMTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4S2/c1-11-13(10-14(18(2,3)4)20-17(21)22)25-16(15(11)19)26(23,24)12-8-6-5-7-9-12/h5-9,14,20H,10H2,1-4H3,(H,21,22).
What are the key properties of [1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 460.42 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68728276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).