N-[3,5-bis(trifluoromethyl)phenyl]-3-(5-bromothiophen-2-yl)sulfonylpropanamide

C15H10BrF6NO3S2 — CID 15988737

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-3-(5-bromothiophen-2-yl)sulfonylpropanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Br)s1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H10BrF6NO3S2/c16-11-1-2-13(27-11)28(25,26)4-3-12(24)23-10-6-8(14(17,18)19)5-9(7-10)15(20,21)22/h1-2,5-7H,3-4H2,(H,23,24)
InChIKeySAPOYAVCNCDQOG-UHFFFAOYSA-N
MW510.28 g/mol
LogP5.35
Rot. Bonds5

About N-[3,5-bis(trifluoromethyl)phenyl]-3-(5-bromothiophen-2-yl)sulfonylpropanamide

N-[3,5-bis(trifluoromethyl)phenyl]-3-(5-bromothiophen-2-yl)sulfonylpropanamide (PubChem CID 15988737) has the molecular formula C15H10BrF6NO3S2 and a molecular weight of 510.28 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-3-(5-bromothiophen-2-yl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-3-(5-bromothiophen-2-yl)sulfonylpropanamide
PubChem CID15988737
Molecular FormulaC15H10BrF6NO3S2
Molecular Weight510.28 g/mol
Exact Mass508.92
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-3-(5-bromothiophen-2-yl)sulfonylpropanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Br)s1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H10BrF6NO3S2/c16-11-1-2-13(27-11)28(25,26)4-3-12(24)23-10-6-8(14(17,18)19)5-9(7-10)15(20,21)22/h1-2,5-7H,3-4H2,(H,23,24)
InChIKeySAPOYAVCNCDQOG-UHFFFAOYSA-N
XLogP5.35
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.28
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-(5-bromothiophen-2-yl)sulfonylpropanamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-(5-bromothiophen-2-yl)sulfonylpropanamide (CID 15988737) is N-[3,5-bis(trifluoromethyl)phenyl]-3-(5-bromothiophen-2-yl)sulfonylpropanamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-3-(5-bromothiophen-2-yl)sulfonylpropanamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-3-(5-bromothiophen-2-yl)sulfonylpropanamide is O=C(CCS(=O)(=O)c1ccc(Br)s1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-3-(5-bromothiophen-2-yl)sulfonylpropanamide?
The InChIKey is SAPOYAVCNCDQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF6NO3S2/c16-11-1-2-13(27-11)28(25,26)4-3-12(24)23-10-6-8(14(17,18)19)5-9(7-10)15(20,21)22/h1-2,5-7H,3-4H2,(H,23,24).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-3-(5-bromothiophen-2-yl)sulfonylpropanamide?
N-[3,5-bis(trifluoromethyl)phenyl]-3-(5-bromothiophen-2-yl)sulfonylpropanamide has a molecular weight of 510.28 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-3-(5-bromothiophen-2-yl)sulfonylpropanamide is sourced from PubChem (CID 15988737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).