acetylene;2-pyrrolidin-1-ylethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate

C26H31ClF2N4O6S — CID 142842485

IUPACacetylene;2-pyrrolidin-1-ylethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate
SMILESC#C.CN(CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)C(=O)OCCN1CCCC1
InChIInChI=1S/C24H29ClF2N4O6S.C2H2/c1-29(24(33)36-13-12-30-8-2-3-9-30)10-11-31(16-22(32)28-34)38(35)19-14-20(26)23(21(27)15-19)37-18-6-4-17(25)5-7-18;1-2/h4-7,14-15,34H,2-3,8-13,16H2,1H3,(H,28,32);1-2H
InChIKeyMSJFTMBTSTVPPY-UHFFFAOYSA-N
MW601.07 g/mol
LogP3.65
Rot. Bonds12

About acetylene;2-pyrrolidin-1-ylethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate

acetylene;2-pyrrolidin-1-ylethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate (PubChem CID 142842485) has the molecular formula C26H31ClF2N4O6S and a molecular weight of 601.07 g/mol. Its IUPAC name is acetylene;2-pyrrolidin-1-ylethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nameacetylene;2-pyrrolidin-1-ylethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate
PubChem CID142842485
Molecular FormulaC26H31ClF2N4O6S
Molecular Weight601.07 g/mol
Exact Mass600.16
IUPAC Nameacetylene;2-pyrrolidin-1-ylethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate
SMILESC#C.CN(CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)C(=O)OCCN1CCCC1
InChIInChI=1S/C24H29ClF2N4O6S.C2H2/c1-29(24(33)36-13-12-30-8-2-3-9-30)10-11-31(16-22(32)28-34)38(35)19-14-20(26)23(21(27)15-19)37-18-6-4-17(25)5-7-18;1-2/h4-7,14-15,34H,2-3,8-13,16H2,1H3,(H,28,32);1-2H
InChIKeyMSJFTMBTSTVPPY-UHFFFAOYSA-N
XLogP3.65
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.07
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[methyl(2-piperidin-1-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide
CID 144574188
2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(dimethylamino)ethyl]amino]-N-hydroxyacetamide;ethane;2-pyrrolidin-1-ylethyl formate
CID 144574253
ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate
CID 144574256
2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane
CID 144574222
2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-[methyl(2-morpholin-4-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide
CID 144574231
2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate
CID 142842466
2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[isoquinolin-5-ylsulfanyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane
CID 144574305
2-[2-[(2-chloroacetyl)carbamoyl-methylamino]ethyl-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxyacetamide
CID 87092196
2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-[methyl(pyridin-4-ylmethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane
CID 142842519
2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-[ethyl(methylsulfonyl)amino]ethyl]amino]-N-hydroxyacetamide
CID 123618506
(2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-methoxyethyl)piperazine-2-carboxamide
CID 10074901
(2S)-2-(4-chlorophenoxy)-N-(2-pyrrolidin-1-ylethoxy)propanamide
CID 164935393

Frequently Asked Questions

What is the IUPAC name of acetylene;2-pyrrolidin-1-ylethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of acetylene;2-pyrrolidin-1-ylethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate (CID 142842485) is acetylene;2-pyrrolidin-1-ylethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for acetylene;2-pyrrolidin-1-ylethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for acetylene;2-pyrrolidin-1-ylethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate is C#C.CN(CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)C(=O)OCCN1CCCC1.
What is the InChIKey of acetylene;2-pyrrolidin-1-ylethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is MSJFTMBTSTVPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF2N4O6S.C2H2/c1-29(24(33)36-13-12-30-8-2-3-9-30)10-11-31(16-22(32)28-34)38(35)19-14-20(26)23(21(27)15-19)37-18-6-4-17(25)5-7-18;1-2/h4-7,14-15,34H,2-3,8-13,16H2,1H3,(H,28,32);1-2H.
What are the key properties of acetylene;2-pyrrolidin-1-ylethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate?
acetylene;2-pyrrolidin-1-ylethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 601.07 g/mol, XLogP of 3.65, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-pyrrolidin-1-ylethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 142842485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).