methyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate

C19H27ClN2O5S — CID 132669123

IUPACmethyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate
SMILESCCC(C(=O)N1CCC(C(=O)OC)CC1)N(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C19H27ClN2O5S/c1-5-16(18(23)21-10-8-14(9-11-21)19(24)27-3)22(28(4,25)26)17-12-15(20)7-6-13(17)2/h6-7,12,14,16H,5,8-11H2,1-4H3
InChIKeyFUAQYIAQZGJHHX-UHFFFAOYSA-N
MW430.95 g/mol
LogP2.60
Rot. Bonds6

About methyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate

methyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate (PubChem CID 132669123) has the molecular formula C19H27ClN2O5S and a molecular weight of 430.95 g/mol. Its IUPAC name is methyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate
PubChem CID132669123
Molecular FormulaC19H27ClN2O5S
Molecular Weight430.95 g/mol
Exact Mass430.13
IUPAC Namemethyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate
SMILESCCC(C(=O)N1CCC(C(=O)OC)CC1)N(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C19H27ClN2O5S/c1-5-16(18(23)21-10-8-14(9-11-21)19(24)27-3)22(28(4,25)26)17-12-15(20)7-6-13(17)2/h6-7,12,14,16H,5,8-11H2,1-4H3
InChIKeyFUAQYIAQZGJHHX-UHFFFAOYSA-N
XLogP2.60
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide
CID 95118984
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]butanamide
CID 132668695
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671743
1-[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxamide
CID 8991567
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)butanamide
CID 132663380
N-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 132666477
ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate
CID 2980911
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 132671648
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 132671738
(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-cyclopropylpropanamide
CID 41466602
N-(3-chloro-4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)methanesulfonamide
CID 50947033
N-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide
CID 132674278

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate (CID 132669123) is methyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate is CCC(C(=O)N1CCC(C(=O)OC)CC1)N(c1cc(Cl)ccc1C)S(C)(=O)=O.
What is the InChIKey of methyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate?
The InChIKey is FUAQYIAQZGJHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O5S/c1-5-16(18(23)21-10-8-14(9-11-21)19(24)27-3)22(28(4,25)26)17-12-15(20)7-6-13(17)2/h6-7,12,14,16H,5,8-11H2,1-4H3.
What are the key properties of methyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate?
methyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate has a molecular weight of 430.95 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 132669123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).