methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate

C23H32ClNO4S2 — CID 139712838

IUPACmethyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCC(C)C)NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C23H32ClNO4S2/c1-17(2)7-4-5-9-21(25-31(27,28)20-14-11-18(24)12-15-20)22-16-13-19(30-22)8-6-10-23(26)29-3/h11-17,21,25H,4-10H2,1-3H3
InChIKeyAMESPRWGDHWVRY-UHFFFAOYSA-N
MW486.10 g/mol
LogP6.13
Rot. Bonds13

About methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate

methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate (PubChem CID 139712838) has the molecular formula C23H32ClNO4S2 and a molecular weight of 486.10 g/mol. Its IUPAC name is methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate
PubChem CID139712838
Molecular FormulaC23H32ClNO4S2
Molecular Weight486.10 g/mol
Exact Mass485.15
IUPAC Namemethyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate
SMILESCOC(=O)CCCc1ccc(C(CCCCC(C)C)NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C23H32ClNO4S2/c1-17(2)7-4-5-9-21(25-31(27,28)20-14-11-18(24)12-15-20)22-16-13-19(30-22)8-6-10-23(26)29-3/h11-17,21,25H,4-10H2,1-3H3
InChIKeyAMESPRWGDHWVRY-UHFFFAOYSA-N
XLogP6.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.10
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate?
The IUPAC name of methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate (CID 139712838) is methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate is COC(=O)CCCc1ccc(C(CCCCC(C)C)NS(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate?
The InChIKey is AMESPRWGDHWVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClNO4S2/c1-17(2)7-4-5-9-21(25-31(27,28)20-14-11-18(24)12-15-20)22-16-13-19(30-22)8-6-10-23(26)29-3/h11-17,21,25H,4-10H2,1-3H3.
What are the key properties of methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate?
methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate has a molecular weight of 486.10 g/mol, XLogP of 6.13, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-methylheptyl]thiophen-2-yl]butanoate is sourced from PubChem (CID 139712838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).