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

C18H23BrN2O6S2 — CID 68729424

IUPAC[1-[5-(benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid
SMILESCC(C)(C)C(Cc1cc(Br)c(S(=O)(=O)c2ccccc2)s1)NC(=O)O.NC(=O)O
InChIInChI=1S/C17H20BrNO4S2.CH3NO2/c1-17(2,3)14(19-16(20)21)10-11-9-13(18)15(24-11)25(22,23)12-7-5-4-6-8-12;2-1(3)4/h4-9,14,19H,10H2,1-3H3,(H,20,21);2H2,(H,3,4)
InChIKeyRNNUJGHRIGNMPE-UHFFFAOYSA-N
MW507.43 g/mol
LogP4.19
Rot. Bonds5

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

[1-[5-(benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid (PubChem CID 68729424) has the molecular formula C18H23BrN2O6S2 and a molecular weight of 507.43 g/mol. Its IUPAC name is [1-[5-(benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid.

Molecular Properties

Compound Name[1-[5-(benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid
PubChem CID68729424
Molecular FormulaC18H23BrN2O6S2
Molecular Weight507.43 g/mol
Exact Mass506.02
IUPAC Name[1-[5-(benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid
SMILESCC(C)(C)C(Cc1cc(Br)c(S(=O)(=O)c2ccccc2)s1)NC(=O)O.NC(=O)O
InChIInChI=1S/C17H20BrNO4S2.CH3NO2/c1-17(2,3)14(19-16(20)21)10-11-9-13(18)15(24-11)25(22,23)12-7-5-4-6-8-12;2-1(3)4/h4-9,14,19H,10H2,1-3H3,(H,20,21);2H2,(H,3,4)
InChIKeyRNNUJGHRIGNMPE-UHFFFAOYSA-N
XLogP4.19
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-Bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 68792311
2-[4-Bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]ethylcarbamic acid
CID 68923949
[1-(4-Bromothiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid
CID 66591203
[1-[5-(Benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid
CID 68728275
[1-[5-(Benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 68728276
[1-[5-(Benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 68729425
[5-(Benzenesulfonyl)-4-bromothiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid
CID 68729426
[1-(4-Bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid
CID 68730155
2-[5-(Benzenesulfonyl)-4-bromothiophen-2-yl]ethylcarbamic acid
CID 68922962
2-[5-(Benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]ethylcarbamic acid
CID 68926378

Frequently Asked Questions

What is the IUPAC name of [1-[5-(benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid?
The IUPAC name of [1-[5-(benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid (CID 68729424) is [1-[5-(benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid.
What is the SMILES notation for [1-[5-(benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid?
The canonical SMILES for [1-[5-(benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid is CC(C)(C)C(Cc1cc(Br)c(S(=O)(=O)c2ccccc2)s1)NC(=O)O.NC(=O)O.
What is the InChIKey of [1-[5-(benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid?
The InChIKey is RNNUJGHRIGNMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4S2.CH3NO2/c1-17(2,3)14(19-16(20)21)10-11-9-13(18)15(24-11)25(22,23)12-7-5-4-6-8-12;2-1(3)4/h4-9,14,19H,10H2,1-3H3,(H,20,21);2H2,(H,3,4).
What are the key properties of [1-[5-(benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid?
[1-[5-(benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid has a molecular weight of 507.43 g/mol, XLogP of 4.19, 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-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid is sourced from PubChem (CID 68729424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).