N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide

C13H16BrNO3S — CID 110863036

IUPACN-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-9-7-11(14)4-5-12(9)15-13(16)10-3-2-6-19(17,18)8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyLHVVTCMDULXJDB-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.52
Rot. Bonds2

About N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide

N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide (PubChem CID 110863036) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide
PubChem CID110863036
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC NameN-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-9-7-11(14)4-5-12(9)15-13(16)10-3-2-6-19(17,18)8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyLHVVTCMDULXJDB-UHFFFAOYSA-N
XLogP2.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2-methylphenyl)cyclohexanecarboxamide
CID 798737
(3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 51534988
N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide
CID 64913377
3-amino-N-(4-bromo-2-methylphenyl)cyclohexane-1-carboxamide
CID 63042143
N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110857386
1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide
CID 110858216
1-acetyl-N-(4-bromo-2-methylphenyl)piperidine-3-carboxamide
CID 110686178
4-N-(4-bromo-2-methylphenyl)-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 56922800
(2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide
CID 97247026
N-(4-bromo-2-methylphenyl)-1-cyclopropylsulfonylazetidine-3-carboxamide
CID 90513463
N-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide
CID 75430216
(3R)-N-[2-methyl-4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-1,1-dioxothiolane-3-carboxamide
CID 95279539

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide (CID 110863036) is N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide is Cc1cc(Br)ccc1NC(=O)C1CCCS(=O)(=O)C1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide?
The InChIKey is LHVVTCMDULXJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-9-7-11(14)4-5-12(9)15-13(16)10-3-2-6-19(17,18)8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,16).
What are the key properties of N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide?
N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide has a molecular weight of 346.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide is sourced from PubChem (CID 110863036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).