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

C22H33ClN2O5S — CID 57206438

IUPACdiethylamino 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate
SMILESCC#CCOc1ccc(S(=O)(=O)N(CCCCl)C(C(=O)ON(CC)CC)C(C)C)cc1
InChIInChI=1S/C22H33ClN2O5S/c1-6-9-17-29-19-11-13-20(14-12-19)31(27,28)25(16-10-15-23)21(18(4)5)22(26)30-24(7-2)8-3/h11-14,18,21H,7-8,10,15-17H2,1-5H3
InChIKeyRVPWKNUUXZOHQP-UHFFFAOYSA-N
MW473.04 g/mol
LogP3.53
Rot. Bonds13

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

diethylamino 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate (PubChem CID 57206438) has the molecular formula C22H33ClN2O5S and a molecular weight of 473.04 g/mol. Its IUPAC name is diethylamino 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namediethylamino 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate
PubChem CID57206438
Molecular FormulaC22H33ClN2O5S
Molecular Weight473.04 g/mol
Exact Mass472.18
IUPAC Namediethylamino 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate
SMILESCC#CCOc1ccc(S(=O)(=O)N(CCCCl)C(C(=O)ON(CC)CC)C(C)C)cc1
InChIInChI=1S/C22H33ClN2O5S/c1-6-9-17-29-19-11-13-20(14-12-19)31(27,28)25(16-10-15-23)21(18(4)5)22(26)30-24(7-2)8-3/h11-14,18,21H,7-8,10,15-17H2,1-5H3
InChIKeyRVPWKNUUXZOHQP-UHFFFAOYSA-N
XLogP3.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.04
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

methyl 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate
CID 22644706
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid
CID 141027126
2-[(4-but-2-ynoxyphenyl)sulfonyl-[4-(diethylamino)but-2-ynyl]amino]-N-hydroxy-3-methylbutanamide;hydrochloride
CID 22644798
2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-N-hydroxy-3-methylbutanamide
CID 10222386
4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 18357026
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate
CID 11336677
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylsulfanylbutanamide
CID 10271493
methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 54394859
2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide
CID 22644841
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
[(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate
CID 86587114
2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387

Frequently Asked Questions

What is the IUPAC name of diethylamino 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate?
The IUPAC name of diethylamino 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate (CID 57206438) is diethylamino 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate.
What is the SMILES notation for diethylamino 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate?
The canonical SMILES for diethylamino 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate is CC#CCOc1ccc(S(=O)(=O)N(CCCCl)C(C(=O)ON(CC)CC)C(C)C)cc1.
What is the InChIKey of diethylamino 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate?
The InChIKey is RVPWKNUUXZOHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O5S/c1-6-9-17-29-19-11-13-20(14-12-19)31(27,28)25(16-10-15-23)21(18(4)5)22(26)30-24(7-2)8-3/h11-14,18,21H,7-8,10,15-17H2,1-5H3.
What are the key properties of diethylamino 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate?
diethylamino 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate has a molecular weight of 473.04 g/mol, XLogP of 3.53, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethylamino 2-[(4-but-2-ynoxyphenyl)sulfonyl-(3-chloropropyl)amino]-3-methylbutanoate is sourced from PubChem (CID 57206438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).