ethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate

C21H31N3O6S — CID 4005240

IUPACethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1
InChIInChI=1S/C21H31N3O6S/c1-2-30-21(26)9-8-20(25)22-18-16-17(31(27,28)24-12-14-29-15-13-24)6-7-19(18)23-10-4-3-5-11-23/h6-7,16H,2-5,8-15H2,1H3,(H,22,25)
InChIKeyFPJQRFLTLHHHQP-UHFFFAOYSA-N
MW453.56 g/mol
LogP1.98
Rot. Bonds8

About ethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate

ethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate (PubChem CID 4005240) has the molecular formula C21H31N3O6S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate
PubChem CID4005240
Molecular FormulaC21H31N3O6S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Nameethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1
InChIInChI=1S/C21H31N3O6S/c1-2-30-21(26)9-8-20(25)22-18-16-17(31(27,28)24-12-14-29-15-13-24)6-7-19(18)23-10-4-3-5-11-23/h6-7,16H,2-5,8-15H2,1H3,(H,22,25)
InChIKeyFPJQRFLTLHHHQP-UHFFFAOYSA-N
XLogP1.98
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)butanamide
CID 4296426
3-ethoxy-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)propanamide
CID 56502010
N-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylphenyl)hexanamide
CID 18084204
N-[2-(azepan-1-yl)-5-morpholin-4-ylsulfonylphenyl]-3-(2-methylpropoxy)propanamide
CID 55687311
ethyl 4-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylanilino]-4-oxobutanoate
CID 33143034
2-chloro-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide
CID 5092221
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)hexanamide
CID 26289530
2-(2,3-dimethylphenoxy)-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide
CID 24687416
methyl 2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)acetate
CID 55463879
N-[2-(azepan-1-yl)-5-morpholin-4-ylsulfonylphenyl]-3-(oxolan-2-ylmethoxy)propanamide
CID 55759411
3-(3-methylphenoxy)-N-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 4968881
1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
CID 4829989

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate (CID 4005240) is ethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1.
What is the InChIKey of ethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate?
The InChIKey is FPJQRFLTLHHHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6S/c1-2-30-21(26)9-8-20(25)22-18-16-17(31(27,28)24-12-14-29-15-13-24)6-7-19(18)23-10-4-3-5-11-23/h6-7,16H,2-5,8-15H2,1H3,(H,22,25).
What are the key properties of ethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate?
ethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate has a molecular weight of 453.56 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate is sourced from PubChem (CID 4005240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).