ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride

C15H23ClN2O5S — CID 119814718

IUPACethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride
SMILESCCOC(=O)c1cc(NC(=O)CCCNC)cc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C15H22N2O5S.ClH/c1-4-22-15(19)11-8-12(10-13(9-11)23(3,20)21)17-14(18)6-5-7-16-2;/h8-10,16H,4-7H2,1-3H3,(H,17,18);1H
InChIKeyQINZXFVMPQNHIH-UHFFFAOYSA-N
MW378.88 g/mol
LogP1.63
Rot. Bonds8

About ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride

ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride (PubChem CID 119814718) has the molecular formula C15H23ClN2O5S and a molecular weight of 378.88 g/mol. Its IUPAC name is ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride
PubChem CID119814718
Molecular FormulaC15H23ClN2O5S
Molecular Weight378.88 g/mol
Exact Mass378.10
IUPAC Nameethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride
SMILESCCOC(=O)c1cc(NC(=O)CCCNC)cc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C15H22N2O5S.ClH/c1-4-22-15(19)11-8-12(10-13(9-11)23(3,20)21)17-14(18)6-5-7-16-2;/h8-10,16H,4-7H2,1-3H3,(H,17,18);1H
InChIKeyQINZXFVMPQNHIH-UHFFFAOYSA-N
XLogP1.63
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119692734
ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride
CID 119814734
methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate
CID 119814777
ethyl 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-methylsulfonylbenzoate;hydrochloride
CID 120936583
ethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride
CID 119814750
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
CID 119257683
4-(methylamino)-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 60843473
ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate
CID 43436771
diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate
CID 60651216
ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
CID 119272979
3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid
CID 119257758

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride?
The IUPAC name of ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride (CID 119814718) is ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride.
What is the SMILES notation for ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride?
The canonical SMILES for ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride is CCOC(=O)c1cc(NC(=O)CCCNC)cc(S(C)(=O)=O)c1.Cl.
What is the InChIKey of ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride?
The InChIKey is QINZXFVMPQNHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S.ClH/c1-4-22-15(19)11-8-12(10-13(9-11)23(3,20)21)17-14(18)6-5-7-16-2;/h8-10,16H,4-7H2,1-3H3,(H,17,18);1H.
What are the key properties of ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride?
ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride has a molecular weight of 378.88 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119814718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).