3-[[(1S)-3-[3-[(benzylamino)oxymethyl]pentan-2-yl]-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide

C34H36ClF3N2O4S — CID 130401803

IUPAC3-[[(1S)-3-[3-[(benzylamino)oxymethyl]pentan-2-yl]-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
SMILESCCC(CONCc1ccccc1)C(C)C1=C[C@@H]2CCC(C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C34H36ClF3N2O4S/c1-3-22(19-44-39-18-21-7-5-4-6-8-21)20(2)26-13-23-9-10-24(14-26)33(23)45(42,43)31-15-25(11-12-28(31)35)34(41)40-27-16-29(36)32(38)30(37)17-27/h4-8,11-13,15-17,20,22-24,33,39H,3,9-10,14,18-19H2,1-2H3,(H,40,41)/t20?,22?,23-,24?,33?/m0/s1
InChIKeyWZTYHODORNWMPL-CDDPXUCKSA-N
MW661.19 g/mol
LogP7.89
Rot. Bonds12

About 3-[[(1S)-3-[3-[(benzylamino)oxymethyl]pentan-2-yl]-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide

3-[[(1S)-3-[3-[(benzylamino)oxymethyl]pentan-2-yl]-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130401803) has the molecular formula C34H36ClF3N2O4S and a molecular weight of 661.19 g/mol. Its IUPAC name is 3-[[(1S)-3-[3-[(benzylamino)oxymethyl]pentan-2-yl]-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name3-[[(1S)-3-[3-[(benzylamino)oxymethyl]pentan-2-yl]-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130401803
Molecular FormulaC34H36ClF3N2O4S
Molecular Weight661.19 g/mol
Exact Mass660.20
IUPAC Name3-[[(1S)-3-[3-[(benzylamino)oxymethyl]pentan-2-yl]-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
SMILESCCC(CONCc1ccccc1)C(C)C1=C[C@@H]2CCC(C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C34H36ClF3N2O4S/c1-3-22(19-44-39-18-21-7-5-4-6-8-21)20(2)26-13-23-9-10-24(14-26)33(23)45(42,43)31-15-25(11-12-28(31)35)34(41)40-27-16-29(36)32(38)30(37)17-27/h4-8,11-13,15-17,20,22-24,33,39H,3,9-10,14,18-19H2,1-2H3,(H,40,41)/t20?,22?,23-,24?,33?/m0/s1
InChIKeyWZTYHODORNWMPL-CDDPXUCKSA-N
XLogP7.89
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.19
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S,8R)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]oct-2-enyl]methyl carbamate
CID 166671881
3-[[(1S)-3-(2-benzyl-4-methyl-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 130402386
4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368
3-[[(1S)-3-(2-benzyl-4-isocyano-1,2-oxazolidin-3-yl)-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 140808401
methyl (E)-3-(benzylamino)oxy-2-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl]prop-2-enoate
CID 130402313
methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate
CID 130397597
4-chloro-3-[[(2E,7R)-2-hydroxyimino-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 148648385
(2Z)-2-[7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 174028965
4-chloro-3-[[3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402372
4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402370
methyl (5'S)-2-benzyl-8'-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylspiro[1,2-oxazolidine-3,3'-bicyclo[3.2.1]octane]-4-carboxylate
CID 130397435
methyl N-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl]carbamate
CID 130402119

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-3-[3-[(benzylamino)oxymethyl]pentan-2-yl]-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 3-[[(1S)-3-[3-[(benzylamino)oxymethyl]pentan-2-yl]-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide (CID 130401803) is 3-[[(1S)-3-[3-[(benzylamino)oxymethyl]pentan-2-yl]-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 3-[[(1S)-3-[3-[(benzylamino)oxymethyl]pentan-2-yl]-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 3-[[(1S)-3-[3-[(benzylamino)oxymethyl]pentan-2-yl]-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide is CCC(CONCc1ccccc1)C(C)C1=C[C@@H]2CCC(C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of 3-[[(1S)-3-[3-[(benzylamino)oxymethyl]pentan-2-yl]-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is WZTYHODORNWMPL-CDDPXUCKSA-N. The full InChI is InChI=1S/C34H36ClF3N2O4S/c1-3-22(19-44-39-18-21-7-5-4-6-8-21)20(2)26-13-23-9-10-24(14-26)33(23)45(42,43)31-15-25(11-12-28(31)35)34(41)40-27-16-29(36)32(38)30(37)17-27/h4-8,11-13,15-17,20,22-24,33,39H,3,9-10,14,18-19H2,1-2H3,(H,40,41)/t20?,22?,23-,24?,33?/m0/s1.
What are the key properties of 3-[[(1S)-3-[3-[(benzylamino)oxymethyl]pentan-2-yl]-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?
3-[[(1S)-3-[3-[(benzylamino)oxymethyl]pentan-2-yl]-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 661.19 g/mol, XLogP of 7.89, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-3-[3-[(benzylamino)oxymethyl]pentan-2-yl]-8-bicyclo[3.2.1]oct-2-enyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130401803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).