3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-N-hydroxybenzamide

C29H27ClF5N3O3S — CID 135257714

IUPAC3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-N-hydroxybenzamide
SMILESCN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1Cl)Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H27ClF5N3O3S/c1-37(42-28-26(34)24(32)23(31)25(33)27(28)35)15-22(39)38(21-12-11-19(13-20(21)30)29(40)36-41)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h7-13,17,41H,2-6,14-15H2,1H3,(H,36,40)
InChIKeyIAJLMFGGZRBGMH-UHFFFAOYSA-N
MW628.06 g/mol
LogP7.37
Rot. Bonds9

About 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-N-hydroxybenzamide

3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-N-hydroxybenzamide (PubChem CID 135257714) has the molecular formula C29H27ClF5N3O3S and a molecular weight of 628.06 g/mol. Its IUPAC name is 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-N-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-N-hydroxybenzamide
PubChem CID135257714
Molecular FormulaC29H27ClF5N3O3S
Molecular Weight628.06 g/mol
Exact Mass627.14
IUPAC Name3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-N-hydroxybenzamide
SMILESCN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1Cl)Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H27ClF5N3O3S/c1-37(42-28-26(34)24(32)23(31)25(33)27(28)35)15-22(39)38(21-12-11-19(13-20(21)30)29(40)36-41)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h7-13,17,41H,2-6,14-15H2,1H3,(H,36,40)
InChIKeyIAJLMFGGZRBGMH-UHFFFAOYSA-N
XLogP7.37
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.06
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]benzoic acid
CID 135257698
4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid;ethane
CID 142404591
4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-3-fluoro-N-hydroxybenzamide
CID 135257541
4-(4-cyclohexylphenoxy)-3-fluoro-N-hydroxybenzamide
CID 146305948
4-[(4-cyclohexylphenyl)methyl-[4-hydroxy-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]butanoyl]amino]-2-hydroxybenzoic acid
CID 135257605
4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid
CID 135257645
3-fluoro-4-[[4-(oxan-4-yl)phenyl]methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfinyl-propylamino]acetyl]amino]benzoic acid
CID 135257849
N-(chloromethyl)-1-(4-cyclohexylphenyl)-N-methylmethanamine
CID 115263158
4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 67483833
4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 67483835
(2R)-N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 135257699
4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid
CID 123351588

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-N-hydroxybenzamide?
The IUPAC name of 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-N-hydroxybenzamide (CID 135257714) is 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-N-hydroxybenzamide.
What is the SMILES notation for 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-N-hydroxybenzamide?
The canonical SMILES for 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-N-hydroxybenzamide is CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1Cl)Sc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-N-hydroxybenzamide?
The InChIKey is IAJLMFGGZRBGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF5N3O3S/c1-37(42-28-26(34)24(32)23(31)25(33)27(28)35)15-22(39)38(21-12-11-19(13-20(21)30)29(40)36-41)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h7-13,17,41H,2-6,14-15H2,1H3,(H,36,40).
What are the key properties of 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-N-hydroxybenzamide?
3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-N-hydroxybenzamide has a molecular weight of 628.06 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-N-hydroxybenzamide is sourced from PubChem (CID 135257714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).