(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide

C20H16BrF3N2O4S2 — CID 98194972

IUPAC(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C20H16BrF3N2O4S2/c21-17-10-11-18(31-17)32(28,29)26-16(12-13-4-2-1-3-5-13)19(27)25-14-6-8-15(9-7-14)30-20(22,23)24/h1-11,16,26H,12H2,(H,25,27)/t16-/m1/s1
InChIKeyLDLQLPIAPGKFQI-MRXNPFEDSA-N
MW549.39 g/mol
LogP4.94
Rot. Bonds8

About (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide

(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 98194972) has the molecular formula C20H16BrF3N2O4S2 and a molecular weight of 549.39 g/mol. Its IUPAC name is (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID98194972
Molecular FormulaC20H16BrF3N2O4S2
Molecular Weight549.39 g/mol
Exact Mass547.97
IUPAC Name(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C20H16BrF3N2O4S2/c21-17-10-11-18(31-17)32(28,29)26-16(12-13-4-2-1-3-5-13)19(27)25-14-6-8-15(9-7-14)30-20(22,23)24/h1-11,16,26H,12H2,(H,25,27)/t16-/m1/s1
InChIKeyLDLQLPIAPGKFQI-MRXNPFEDSA-N
XLogP4.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.39
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 92656242
(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 92656239
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 15989719
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 94534114
N-(4-ethoxyphenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891489
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
N-(4-acetamidophenyl)-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 46361169
(3R)-4-phenyl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid
CID 170430308
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide
CID 30167679
N-(4-chlorophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891461
(1,1,1-trifluoro-3-phenylpropan-2-yl) N-[4-(trifluoromethoxy)phenyl]carbamate
CID 2740463

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 98194972) is (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide is O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is LDLQLPIAPGKFQI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16BrF3N2O4S2/c21-17-10-11-18(31-17)32(28,29)26-16(12-13-4-2-1-3-5-13)19(27)25-14-6-8-15(9-7-14)30-20(22,23)24/h1-11,16,26H,12H2,(H,25,27)/t16-/m1/s1.
What are the key properties of (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide?
(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 549.39 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 98194972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).