methyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate

C19H26ClNO5S — CID 22644706

IUPACmethyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate
SMILESCC#CCOc1ccc(S(=O)(=O)N(CCCCl)C(C(=O)OC)C(C)C)cc1
InChIInChI=1S/C19H26ClNO5S/c1-5-6-14-26-16-8-10-17(11-9-16)27(23,24)21(13-7-12-20)18(15(2)3)19(22)25-4/h8-11,15,18H,7,12-14H2,1-4H3
InChIKeyZAKIEBJDMAUZQO-UHFFFAOYSA-N
MW415.94 g/mol
LogP2.91
Rot. Bonds10

About methyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate

methyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate (PubChem CID 22644706) has the molecular formula C19H26ClNO5S and a molecular weight of 415.94 g/mol. Its IUPAC name is methyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate
PubChem CID22644706
Molecular FormulaC19H26ClNO5S
Molecular Weight415.94 g/mol
Exact Mass415.12
IUPAC Namemethyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate
SMILESCC#CCOc1ccc(S(=O)(=O)N(CCCCl)C(C(=O)OC)C(C)C)cc1
InChIInChI=1S/C19H26ClNO5S/c1-5-6-14-26-16-8-10-17(11-9-16)27(23,24)21(13-7-12-20)18(15(2)3)19(22)25-4/h8-11,15,18H,7,12-14H2,1-4H3
InChIKeyZAKIEBJDMAUZQO-UHFFFAOYSA-N
XLogP2.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethylamino 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate
CID 57206438
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid
CID 141027126
2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-N-hydroxy-3-methylbutanamide
CID 10222386
methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 54394859
2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride
CID 22644798
4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 18357026
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylsulfanylbutanamide
CID 10271493
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate
CID 11336677
2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide
CID 22644841
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
(2R)-2-[2-aminoethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 144510795
[(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate
CID 86587114

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate (CID 22644706) is methyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate is CC#CCOc1ccc(S(=O)(=O)N(CCCCl)C(C(=O)OC)C(C)C)cc1.
What is the InChIKey of methyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate?
The InChIKey is ZAKIEBJDMAUZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO5S/c1-5-6-14-26-16-8-10-17(11-9-16)27(23,24)21(13-7-12-20)18(15(2)3)19(22)25-4/h8-11,15,18H,7,12-14H2,1-4H3.
What are the key properties of methyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate?
methyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate has a molecular weight of 415.94 g/mol, XLogP of 2.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate is sourced from PubChem (CID 22644706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).