ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride

C16H23ClN2O5S — CID 119814734

IUPACethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride
SMILESCCOC(=O)c1cc(NC(=O)CNCC2CC2)cc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C16H22N2O5S.ClH/c1-3-23-16(20)12-6-13(8-14(7-12)24(2,21)22)18-15(19)10-17-9-11-4-5-11;/h6-8,11,17H,3-5,9-10H2,1-2H3,(H,18,19);1H
InChIKeyOTRCXJSOYRNDLO-UHFFFAOYSA-N
MW390.89 g/mol
LogP1.63
Rot. Bonds8

About ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride

ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride (PubChem CID 119814734) has the molecular formula C16H23ClN2O5S and a molecular weight of 390.89 g/mol. Its IUPAC name is ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride
PubChem CID119814734
Molecular FormulaC16H23ClN2O5S
Molecular Weight390.89 g/mol
Exact Mass390.10
IUPAC Nameethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride
SMILESCCOC(=O)c1cc(NC(=O)CNCC2CC2)cc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C16H22N2O5S.ClH/c1-3-23-16(20)12-6-13(8-14(7-12)24(2,21)22)18-15(19)10-17-9-11-4-5-11;/h6-8,11,17H,3-5,9-10H2,1-2H3,(H,18,19);1H
InChIKeyOTRCXJSOYRNDLO-UHFFFAOYSA-N
XLogP1.63
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride?
The IUPAC name of ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride (CID 119814734) is ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride.
What is the SMILES notation for ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride?
The canonical SMILES for ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride is CCOC(=O)c1cc(NC(=O)CNCC2CC2)cc(S(C)(=O)=O)c1.Cl.
What is the InChIKey of ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride?
The InChIKey is OTRCXJSOYRNDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S.ClH/c1-3-23-16(20)12-6-13(8-14(7-12)24(2,21)22)18-15(19)10-17-9-11-4-5-11;/h6-8,11,17H,3-5,9-10H2,1-2H3,(H,18,19);1H.
What are the key properties of ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride?
ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride has a molecular weight of 390.89 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-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119814734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).