methyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate

C19H29N3O5S — CID 142185948

IUPACmethyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate
SMILESCOC(=O)CCCN(C)c1ccc(OSN(C)C2(C(N)=O)CCOCC2)cc1
InChIInChI=1S/C19H29N3O5S/c1-21(12-4-5-17(23)25-3)15-6-8-16(9-7-15)27-28-22(2)19(18(20)24)10-13-26-14-11-19/h6-9H,4-5,10-14H2,1-3H3,(H2,20,24)
InChIKeyMPHVOSYCQCCGAO-UHFFFAOYSA-N
MW411.52 g/mol
LogP1.98
Rot. Bonds10

About methyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate

methyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate (PubChem CID 142185948) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is methyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate
PubChem CID142185948
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Namemethyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate
SMILESCOC(=O)CCCN(C)c1ccc(OSN(C)C2(C(N)=O)CCOCC2)cc1
InChIInChI=1S/C19H29N3O5S/c1-21(12-4-5-17(23)25-3)15-6-8-16(9-7-15)27-28-22(2)19(18(20)24)10-13-26-14-11-19/h6-9H,4-5,10-14H2,1-3H3,(H2,20,24)
InChIKeyMPHVOSYCQCCGAO-UHFFFAOYSA-N
XLogP1.98
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(4-carbamoyloxan-4-yl)sulfonyl-N-methylanilino]butanoate
CID 142186094
4-[methyl-[4-[3-[(5Z,8Z)-4-methylidene-7,10-dihydro-1,3-oxazecin-2-yl]propoxy]phenoxy]sulfanylamino]oxane-4-carboxamide
CID 142186096
methyl 4-[N-methyl-4-(trifluoromethyl)anilino]butanoate
CID 62650602
methyl 3-(4-ethoxy-N-methylanilino)propanoate
CID 115232288
methyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate
CID 115233351
methyl 3-(N-methyl-4-propan-2-ylsulfanylanilino)propanoate
CID 115232328
N-hydroxy-4-[4-[methyl(4-oxopentyl)amino]phenyl]sulfonyloxane-4-carboxamide
CID 20780942
4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid
CID 10272307
4-carbamothioyl-N-(4-methoxyphenyl)-N-methyloxane-4-carboxamide
CID 62003963
4-(aminomethyl)-N-[2-(N-methylanilino)ethyl]oxane-4-carboxamide
CID 115439457
methyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride
CID 70135287
methyl 4-[(2-hydroxycyclohexyl)-methylamino]butanoate
CID 62013260

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate?
The IUPAC name of methyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate (CID 142185948) is methyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate.
What is the SMILES notation for methyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate?
The canonical SMILES for methyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate is COC(=O)CCCN(C)c1ccc(OSN(C)C2(C(N)=O)CCOCC2)cc1.
What is the InChIKey of methyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate?
The InChIKey is MPHVOSYCQCCGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-21(12-4-5-17(23)25-3)15-6-8-16(9-7-15)27-28-22(2)19(18(20)24)10-13-26-14-11-19/h6-9H,4-5,10-14H2,1-3H3,(H2,20,24).
What are the key properties of methyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate?
methyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate has a molecular weight of 411.52 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-carbamoyloxan-4-yl)-methylamino]sulfanyloxy-N-methylanilino]butanoate is sourced from PubChem (CID 142185948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).