N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide

C23H31NO4S2 — CID 27309374

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)N(Cc2sccc2C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H31NO4S2/c1-3-4-5-6-13-28-21-9-7-19(8-10-21)23(25)24(16-22-18(2)11-14-29-22)20-12-15-30(26,27)17-20/h7-11,14,20H,3-6,12-13,15-17H2,1-2H3/t20-/m0/s1
InChIKeyOSSGUOPKCGZJMM-FQEVSTJZSA-N
MW449.64 g/mol
LogP4.85
Rot. Bonds10

About N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide (PubChem CID 27309374) has the molecular formula C23H31NO4S2 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
PubChem CID27309374
Molecular FormulaC23H31NO4S2
Molecular Weight449.64 g/mol
Exact Mass449.17
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)N(Cc2sccc2C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H31NO4S2/c1-3-4-5-6-13-28-21-9-7-19(8-10-21)23(25)24(16-22-18(2)11-14-29-22)20-12-15-30(26,27)17-20/h7-11,14,20H,3-6,12-13,15-17H2,1-2H3/t20-/m0/s1
InChIKeyOSSGUOPKCGZJMM-FQEVSTJZSA-N
XLogP4.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 40643142
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 40643149
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 41064961
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 41067881
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-heptoxybenzamide
CID 3786234
N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
CID 41301092
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-pentoxybenzamide
CID 9498498
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pentoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41064869
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 27309141
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40963965
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105
3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 41067864

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide (CID 27309374) is N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide is CCCCCCOc1ccc(C(=O)N(Cc2sccc2C)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide?
The InChIKey is OSSGUOPKCGZJMM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31NO4S2/c1-3-4-5-6-13-28-21-9-7-19(8-10-21)23(25)24(16-22-18(2)11-14-29-22)20-12-15-30(26,27)17-20/h7-11,14,20H,3-6,12-13,15-17H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide has a molecular weight of 449.64 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide is sourced from PubChem (CID 27309374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).