3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide

C27H35Cl2NO4S — CID 18848953

IUPAC3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
SMILESCCCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C(C)C)cc2)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C27H35Cl2NO4S/c1-4-5-6-7-13-34-26-24(28)15-22(16-25(26)29)27(31)30(23-12-14-35(32,33)18-23)17-20-8-10-21(11-9-20)19(2)3/h8-11,15-16,19,23H,4-7,12-14,17-18H2,1-3H3
InChIKeyCYMYZGBWXVQLHB-UHFFFAOYSA-N
MW540.55 g/mol
LogP6.91
Rot. Bonds11

About 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide

3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide (PubChem CID 18848953) has the molecular formula C27H35Cl2NO4S and a molecular weight of 540.55 g/mol. Its IUPAC name is 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
PubChem CID18848953
Molecular FormulaC27H35Cl2NO4S
Molecular Weight540.55 g/mol
Exact Mass539.17
IUPAC Name3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
SMILESCCCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C(C)C)cc2)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C27H35Cl2NO4S/c1-4-5-6-7-13-34-26-24(28)15-22(16-25(26)29)27(31)30(23-12-14-35(32,33)18-23)17-20-8-10-21(11-9-20)19(2)3/h8-11,15-16,19,23H,4-7,12-14,17-18H2,1-3H3
InChIKeyCYMYZGBWXVQLHB-UHFFFAOYSA-N
XLogP6.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 3851248
3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide
CID 18848954
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide
CID 18848866
4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide
CID 2954169
4-butoxy-3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 18848792
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pentoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41064869
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 18880218
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 40775794
4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40775792
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 41064961
3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 41064861

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The IUPAC name of 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide (CID 18848953) is 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide is CCCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C(C)C)cc2)C2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The InChIKey is CYMYZGBWXVQLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2NO4S/c1-4-5-6-7-13-34-26-24(28)15-22(16-25(26)29)27(31)30(23-12-14-35(32,33)18-23)17-20-8-10-21(11-9-20)19(2)3/h8-11,15-16,19,23H,4-7,12-14,17-18H2,1-3H3.
What are the key properties of 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide?
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide has a molecular weight of 540.55 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide is sourced from PubChem (CID 18848953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).