N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide

C27H39N3O5S2 — CID 66702747

IUPACN-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2COCC(=O)NC2CCC(C(c3cccs3)N(C)C)CC2)cc1
InChIInChI=1S/C27H39N3O5S2/c1-29(2)27(25-7-5-17-36-25)20-8-10-21(11-9-20)28-26(31)19-35-18-22-6-4-16-30(22)37(32,33)24-14-12-23(34-3)13-15-24/h5,7,12-15,17,20-22,27H,4,6,8-11,16,18-19H2,1-3H3,(H,28,31)
InChIKeyVSNFUEASIWMSED-UHFFFAOYSA-N
MW549.76 g/mol
LogP3.90
Rot. Bonds11

About N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide

N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide (PubChem CID 66702747) has the molecular formula C27H39N3O5S2 and a molecular weight of 549.76 g/mol. Its IUPAC name is N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide.

Molecular Properties

Compound NameN-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide
PubChem CID66702747
Molecular FormulaC27H39N3O5S2
Molecular Weight549.76 g/mol
Exact Mass549.23
IUPAC NameN-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2COCC(=O)NC2CCC(C(c3cccs3)N(C)C)CC2)cc1
InChIInChI=1S/C27H39N3O5S2/c1-29(2)27(25-7-5-17-36-25)20-8-10-21(11-9-20)28-26(31)19-35-18-22-6-4-16-30(22)37(32,33)24-14-12-23(34-3)13-15-24/h5,7,12-15,17,20-22,27H,4,6,8-11,16,18-19H2,1-3H3,(H,28,31)
InChIKeyVSNFUEASIWMSED-UHFFFAOYSA-N
XLogP3.90
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.76
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide?
The IUPAC name of N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide (CID 66702747) is N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide.
What is the SMILES notation for N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide?
The canonical SMILES for N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide is COc1ccc(S(=O)(=O)N2CCCC2COCC(=O)NC2CCC(C(c3cccs3)N(C)C)CC2)cc1.
What is the InChIKey of N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide?
The InChIKey is VSNFUEASIWMSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5S2/c1-29(2)27(25-7-5-17-36-25)20-8-10-21(11-9-20)28-26(31)19-35-18-22-6-4-16-30(22)37(32,33)24-14-12-23(34-3)13-15-24/h5,7,12-15,17,20-22,27H,4,6,8-11,16,18-19H2,1-3H3,(H,28,31).
What are the key properties of N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide?
N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide has a molecular weight of 549.76 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-2-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide is sourced from PubChem (CID 66702747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).