2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide

C17H26N2O3S2 — CID 119957581

IUPAC2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1cccc(CSC2CCCC2)c1
InChIInChI=1S/C17H26N2O3S2/c1-24(21,22)10-9-16(18)17(20)19-14-6-4-5-13(11-14)12-23-15-7-2-3-8-15/h4-6,11,15-16H,2-3,7-10,12,18H2,1H3,(H,19,20)
InChIKeyRGXYUHCWJLSCCW-UHFFFAOYSA-N
MW370.54 g/mol
LogP2.56
Rot. Bonds8

About 2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide

2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide (PubChem CID 119957581) has the molecular formula C17H26N2O3S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide
PubChem CID119957581
Molecular FormulaC17H26N2O3S2
Molecular Weight370.54 g/mol
Exact Mass370.14
IUPAC Name2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1cccc(CSC2CCCC2)c1
InChIInChI=1S/C17H26N2O3S2/c1-24(21,22)10-9-16(18)17(20)19-14-6-4-5-13(11-14)12-23-15-7-2-3-8-15/h4-6,11,15-16H,2-3,7-10,12,18H2,1H3,(H,19,20)
InChIKeyRGXYUHCWJLSCCW-UHFFFAOYSA-N
XLogP2.56
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119329256
(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride
CID 119329248
2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119957019
(2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride
CID 119328938
2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide
CID 43124627
2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]acetamide;hydrochloride
CID 119333538
2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]acetamide;hydrochloride
CID 119329252
2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide
CID 24711240
4-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]butanamide
CID 119333559
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide
CID 43101935
(3S)-N-[3-(cyclopentylsulfanylmethyl)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 111475040
3-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]cyclopentane-1-carboxamide
CID 119801057

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide (CID 119957581) is 2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide is CS(=O)(=O)CCC(N)C(=O)Nc1cccc(CSC2CCCC2)c1.
What is the InChIKey of 2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide?
The InChIKey is RGXYUHCWJLSCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S2/c1-24(21,22)10-9-16(18)17(20)19-14-6-4-5-13(11-14)12-23-15-7-2-3-8-15/h4-6,11,15-16H,2-3,7-10,12,18H2,1H3,(H,19,20).
What are the key properties of 2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide?
2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide has a molecular weight of 370.54 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 119957581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).