(2R)-3-(3-bromophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide

C21H19BrF3N3O3S — CID 23648291

IUPAC(2R)-3-(3-bromophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)c2cccc(Br)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C21H19BrF3N3O3S/c22-15-7-4-8-16(11-15)32(30,31)12-17(19(29)28-20(13-26)9-10-20)27-18(21(23,24)25)14-5-2-1-3-6-14/h1-8,11,17-18,27H,9-10,12H2,(H,28,29)/t17-,18-/m0/s1
InChIKeySEBANXBXZIIACF-ROUUACIJSA-N
MW530.37 g/mol
LogP3.66
Rot. Bonds8

About (2R)-3-(3-bromophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide

(2R)-3-(3-bromophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide (PubChem CID 23648291) has the molecular formula C21H19BrF3N3O3S and a molecular weight of 530.37 g/mol. Its IUPAC name is (2R)-3-(3-bromophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-3-(3-bromophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
PubChem CID23648291
Molecular FormulaC21H19BrF3N3O3S
Molecular Weight530.37 g/mol
Exact Mass529.03
IUPAC Name(2R)-3-(3-bromophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)c2cccc(Br)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C21H19BrF3N3O3S/c22-15-7-4-8-16(11-15)32(30,31)12-17(19(29)28-20(13-26)9-10-20)27-18(21(23,24)25)14-5-2-1-3-6-14/h1-8,11,17-18,27H,9-10,12H2,(H,28,29)/t17-,18-/m0/s1
InChIKeySEBANXBXZIIACF-ROUUACIJSA-N
XLogP3.66
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.37
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-bromophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The IUPAC name of (2R)-3-(3-bromophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide (CID 23648291) is (2R)-3-(3-bromophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide.
What is the SMILES notation for (2R)-3-(3-bromophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The canonical SMILES for (2R)-3-(3-bromophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)c2cccc(Br)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of (2R)-3-(3-bromophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The InChIKey is SEBANXBXZIIACF-ROUUACIJSA-N. The full InChI is InChI=1S/C21H19BrF3N3O3S/c22-15-7-4-8-16(11-15)32(30,31)12-17(19(29)28-20(13-26)9-10-20)27-18(21(23,24)25)14-5-2-1-3-6-14/h1-8,11,17-18,27H,9-10,12H2,(H,28,29)/t17-,18-/m0/s1.
What are the key properties of (2R)-3-(3-bromophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
(2R)-3-(3-bromophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide has a molecular weight of 530.37 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-bromophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide is sourced from PubChem (CID 23648291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).