2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid

C21H31NO4S — CID 119135340

IUPAC2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid
SMILESCC(C)(C)S(=O)Cc1cccc(NC(=O)CC2(CC(=O)O)CCCCC2)c1
InChIInChI=1S/C21H31NO4S/c1-20(2,3)27(26)15-16-8-7-9-17(12-16)22-18(23)13-21(14-19(24)25)10-5-4-6-11-21/h7-9,12H,4-6,10-11,13-15H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyMVSXMGBTNYITCE-UHFFFAOYSA-N
MW393.55 g/mol
LogP4.49
Rot. Bonds7

About 2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 119135340) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is 2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID119135340
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC Name2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid
SMILESCC(C)(C)S(=O)Cc1cccc(NC(=O)CC2(CC(=O)O)CCCCC2)c1
InChIInChI=1S/C21H31NO4S/c1-20(2,3)27(26)15-16-8-7-9-17(12-16)22-18(23)13-21(14-19(24)25)10-5-4-6-11-21/h7-9,12H,4-6,10-11,13-15H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyMVSXMGBTNYITCE-UHFFFAOYSA-N
XLogP4.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538834
2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride
CID 119789984
(2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide
CID 119327234
2-[1-[2-(4-carbamoyl-3-methylanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 119115370
2-[1-(aminomethyl)cyclohexyl]-N-[3-(methoxymethyl)phenyl]acetamide
CID 104677669
3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride
CID 120610897
2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid
CID 60662784
2-[1-[2-[4-(furan-2-carbonylamino)anilino]-2-oxoethyl]cyclohexyl]acetic acid
CID 31265150
N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide
CID 119134253
1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea
CID 95629055
N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide
CID 119327256
2-[1-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid
CID 31616634

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid (CID 119135340) is 2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid is CC(C)(C)S(=O)Cc1cccc(NC(=O)CC2(CC(=O)O)CCCCC2)c1.
What is the InChIKey of 2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is MVSXMGBTNYITCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4S/c1-20(2,3)27(26)15-16-8-7-9-17(12-16)22-18(23)13-21(14-19(24)25)10-5-4-6-11-21/h7-9,12H,4-6,10-11,13-15H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 393.55 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 119135340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).