trans-(1R,2R)-N-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-methylcyclopropane-1-carboxamide

C10H12BrNO3S2 — CID 97030426

IUPACtrans-(1R,2R)-N-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-methylcyclopropane-1-carboxamide
SMILESCc1cc(S(=O)(=O)NC(=O)[C@@H]2C[C@H]2C)sc1Br
InChIInChI=1S/C10H12BrNO3S2/c1-5-3-7(5)10(13)12-17(14,15)8-4-6(2)9(11)16-8/h4-5,7H,3H2,1-2H3,(H,12,13)/t5-,7-/m1/s1
InChIKeyNNZGEAXYJAQPCL-IYSWYEEDSA-N
MW338.25 g/mol
LogP2.28
Rot. Bonds3

About trans-(1R,2R)-N-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-methylcyclopropane-1-carboxamide

trans-(1R,2R)-N-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-methylcyclopropane-1-carboxamide (PubChem CID 97030426) has the molecular formula C10H12BrNO3S2 and a molecular weight of 338.25 g/mol. Its IUPAC name is trans-(1R,2R)-N-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-methylcyclopropane-1-carboxamide
PubChem CID97030426
Molecular FormulaC10H12BrNO3S2
Molecular Weight338.25 g/mol
Exact Mass336.94
IUPAC Nametrans-(1R,2R)-N-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-methylcyclopropane-1-carboxamide
SMILESCc1cc(S(=O)(=O)NC(=O)[C@@H]2C[C@H]2C)sc1Br
InChIInChI=1S/C10H12BrNO3S2/c1-5-3-7(5)10(13)12-17(14,15)8-4-6(2)9(11)16-8/h4-5,7H,3H2,1-2H3,(H,12,13)/t5-,7-/m1/s1
InChIKeyNNZGEAXYJAQPCL-IYSWYEEDSA-N
XLogP2.28
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-methylcyclopropane-1-carboxamide (CID 97030426) is trans-(1R,2R)-N-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-methylcyclopropane-1-carboxamide is Cc1cc(S(=O)(=O)NC(=O)[C@@H]2C[C@H]2C)sc1Br.
What is the InChIKey of trans-(1R,2R)-N-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-methylcyclopropane-1-carboxamide?
The InChIKey is NNZGEAXYJAQPCL-IYSWYEEDSA-N. The full InChI is InChI=1S/C10H12BrNO3S2/c1-5-3-7(5)10(13)12-17(14,15)8-4-6(2)9(11)16-8/h4-5,7H,3H2,1-2H3,(H,12,13)/t5-,7-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-methylcyclopropane-1-carboxamide has a molecular weight of 338.25 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 97030426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).