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

C19H25BrN2O6S2 — CID 68728275

IUPAC[1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid
SMILESCc1c(CC(NC(=O)O)C(C)(C)C)sc(S(=O)(=O)c2ccccc2)c1Br.NC(=O)O
InChIInChI=1S/C18H22BrNO4S2.CH3NO2/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;2-1(3)4/h5-9,14,20H,10H2,1-4H3,(H,21,22);2H2,(H,3,4)
InChIKeyGZZNFLYUQYQJPW-UHFFFAOYSA-N
MW521.46 g/mol
LogP4.50
Rot. Bonds5

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

[1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid (PubChem CID 68728275) has the molecular formula C19H25BrN2O6S2 and a molecular weight of 521.46 g/mol. Its IUPAC name is [1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid.

Molecular Properties

Compound Name[1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid
PubChem CID68728275
Molecular FormulaC19H25BrN2O6S2
Molecular Weight521.46 g/mol
Exact Mass520.03
IUPAC Name[1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid
SMILESCc1c(CC(NC(=O)O)C(C)(C)C)sc(S(=O)(=O)c2ccccc2)c1Br.NC(=O)O
InChIInChI=1S/C18H22BrNO4S2.CH3NO2/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;2-1(3)4/h5-9,14,20H,10H2,1-4H3,(H,21,22);2H2,(H,3,4)
InChIKeyGZZNFLYUQYQJPW-UHFFFAOYSA-N
XLogP4.50
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.46
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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;carbamic acid?
The IUPAC name of [1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid (CID 68728275) is [1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid.
What is the SMILES notation for [1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid?
The canonical SMILES for [1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid is Cc1c(CC(NC(=O)O)C(C)(C)C)sc(S(=O)(=O)c2ccccc2)c1Br.NC(=O)O.
What is the InChIKey of [1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid?
The InChIKey is GZZNFLYUQYQJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4S2.CH3NO2/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;2-1(3)4/h5-9,14,20H,10H2,1-4H3,(H,21,22);2H2,(H,3,4).
What are the key properties of [1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid?
[1-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid has a molecular weight of 521.46 g/mol, XLogP of 4.50, 5 rotatable bonds, 4 hydrogen bond donors, and 5 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;carbamic acid is sourced from PubChem (CID 68728275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).