tert-butyl N-[[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl]-N-methylcarbamate;carbamic acid

C19H25BrN2O6S2 — CID 68728273

IUPACtert-butyl N-[[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl]-N-methylcarbamate;carbamic acid
SMILESCc1c(CN(C)C(=O)OC(C)(C)C)sc(S(=O)(=O)c2ccccc2)c1Br.NC(=O)O
InChIInChI=1S/C18H22BrNO4S2.CH3NO2/c1-12-14(11-20(5)17(21)24-18(2,3)4)25-16(15(12)19)26(22,23)13-9-7-6-8-10-13;2-1(3)4/h6-10H,11H2,1-5H3;2H2,(H,3,4)
InChIKeyYCDPTVXSSXCODI-UHFFFAOYSA-N
MW521.46 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl N-[[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl]-N-methylcarbamate;carbamic acid

tert-butyl N-[[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl]-N-methylcarbamate;carbamic acid (PubChem CID 68728273) has the molecular formula C19H25BrN2O6S2 and a molecular weight of 521.46 g/mol. Its IUPAC name is tert-butyl N-[[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl]-N-methylcarbamate;carbamic acid.

Molecular Properties

Compound Nametert-butyl N-[[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl]-N-methylcarbamate;carbamic acid
PubChem CID68728273
Molecular FormulaC19H25BrN2O6S2
Molecular Weight521.46 g/mol
Exact Mass520.03
IUPAC Nametert-butyl N-[[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl]-N-methylcarbamate;carbamic acid
SMILESCc1c(CN(C)C(=O)OC(C)(C)C)sc(S(=O)(=O)c2ccccc2)c1Br.NC(=O)O
InChIInChI=1S/C18H22BrNO4S2.CH3NO2/c1-12-14(11-20(5)17(21)24-18(2,3)4)25-16(15(12)19)26(22,23)13-9-7-6-8-10-13;2-1(3)4/h6-10H,11H2,1-5H3;2H2,(H,3,4)
InChIKeyYCDPTVXSSXCODI-UHFFFAOYSA-N
XLogP4.64
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.46
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl]-N-methylcarbamate;carbamic acid?
The IUPAC name of tert-butyl N-[[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl]-N-methylcarbamate;carbamic acid (CID 68728273) is tert-butyl N-[[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl]-N-methylcarbamate;carbamic acid.
What is the SMILES notation for tert-butyl N-[[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl]-N-methylcarbamate;carbamic acid?
The canonical SMILES for tert-butyl N-[[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl]-N-methylcarbamate;carbamic acid is Cc1c(CN(C)C(=O)OC(C)(C)C)sc(S(=O)(=O)c2ccccc2)c1Br.NC(=O)O.
What is the InChIKey of tert-butyl N-[[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl]-N-methylcarbamate;carbamic acid?
The InChIKey is YCDPTVXSSXCODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4S2.CH3NO2/c1-12-14(11-20(5)17(21)24-18(2,3)4)25-16(15(12)19)26(22,23)13-9-7-6-8-10-13;2-1(3)4/h6-10H,11H2,1-5H3;2H2,(H,3,4).
What are the key properties of tert-butyl N-[[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl]-N-methylcarbamate;carbamic acid?
tert-butyl N-[[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl]-N-methylcarbamate;carbamic acid has a molecular weight of 521.46 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl]-N-methylcarbamate;carbamic acid is sourced from PubChem (CID 68728273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).