N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide

C22H27ClFN3O2S2 — CID 134548359

IUPACN-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide
SMILESCCS(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CC[C@@H](NSC)C2)c(F)c1
InChIInChI=1S/C22H27ClFN3O2S2/c1-3-31(29)21-7-6-18(23)10-17(21)12-25-22(28)15-4-5-16(20(24)11-15)13-27-9-8-19(14-27)26-30-2/h4-7,10-11,19,26H,3,8-9,12-14H2,1-2H3,(H,25,28)/t19-,31?/m1/s1
InChIKeyUDCVOXBYTPLXPQ-MFUYNUFSSA-N
MW484.06 g/mol
LogP3.98
Rot. Bonds9

About N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide

N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide (PubChem CID 134548359) has the molecular formula C22H27ClFN3O2S2 and a molecular weight of 484.06 g/mol. Its IUPAC name is N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide
PubChem CID134548359
Molecular FormulaC22H27ClFN3O2S2
Molecular Weight484.06 g/mol
Exact Mass483.12
IUPAC NameN-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide
SMILESCCS(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CC[C@@H](NSC)C2)c(F)c1
InChIInChI=1S/C22H27ClFN3O2S2/c1-3-31(29)21-7-6-18(23)10-17(21)12-25-22(28)15-4-5-16(20(24)11-15)13-27-9-8-19(14-27)26-30-2/h4-7,10-11,19,26H,3,8-9,12-14H2,1-2H3,(H,25,28)/t19-,31?/m1/s1
InChIKeyUDCVOXBYTPLXPQ-MFUYNUFSSA-N
XLogP3.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.06
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfinylphenyl)methylcarbamoyl]-2-fluorophenyl]methyl]pyrrolidin-3-yl]carbamate
CID 134548406
3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide
CID 134548589
N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide
CID 134548727
4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
CID 130177481
3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134548660
4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
CID 130177502
3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[[(3S)-3-iodopiperidin-1-yl]methyl]-5-(trifluoromethoxy)benzamide
CID 134548534
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide
CID 134548555
N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
CID 100638288
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 134548740
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 134548597
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide?
The IUPAC name of N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide (CID 134548359) is N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide?
The canonical SMILES for N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide is CCS(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CC[C@@H](NSC)C2)c(F)c1.
What is the InChIKey of N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide?
The InChIKey is UDCVOXBYTPLXPQ-MFUYNUFSSA-N. The full InChI is InChI=1S/C22H27ClFN3O2S2/c1-3-31(29)21-7-6-18(23)10-17(21)12-25-22(28)15-4-5-16(20(24)11-15)13-27-9-8-19(14-27)26-30-2/h4-7,10-11,19,26H,3,8-9,12-14H2,1-2H3,(H,25,28)/t19-,31?/m1/s1.
What are the key properties of N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide?
N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide has a molecular weight of 484.06 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 134548359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).