ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate

C15H19ClFNO4S — CID 60588940

IUPACethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(CC1CC1)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H19ClFNO4S/c1-2-22-15(19)7-8-18(10-11-3-4-11)23(20,21)12-5-6-14(17)13(16)9-12/h5-6,9,11H,2-4,7-8,10H2,1H3
InChIKeyAZJLWYUCISLVOS-UHFFFAOYSA-N
MW363.84 g/mol
LogP2.83
Rot. Bonds8

About ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate

ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate (PubChem CID 60588940) has the molecular formula C15H19ClFNO4S and a molecular weight of 363.84 g/mol. Its IUPAC name is ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate
PubChem CID60588940
Molecular FormulaC15H19ClFNO4S
Molecular Weight363.84 g/mol
Exact Mass363.07
IUPAC Nameethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(CC1CC1)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H19ClFNO4S/c1-2-22-15(19)7-8-18(10-11-3-4-11)23(20,21)12-5-6-14(17)13(16)9-12/h5-6,9,11H,2-4,7-8,10H2,1H3
InChIKeyAZJLWYUCISLVOS-UHFFFAOYSA-N
XLogP2.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[cyclopropylmethyl-(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 52763653
ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate
CID 5090813
ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 46371555
ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 46371558
N-butyl-3-chloro-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61448131
N-(cyclopropylmethyl)-4-methyl-N-propylbenzenesulfonamide
CID 23996210
ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 5323291
N-(4-aminocyclohexyl)-3-chloro-N-ethyl-4-fluorobenzenesulfonamide
CID 79113661
3-chloro-N,N-bis(cyclopropylmethyl)-4-(hydroxymethyl)benzenesulfonamide
CID 107090799
4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethylbenzenesulfonamide
CID 107399642
3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 115328827
ethyl 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 23735038

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate?
The IUPAC name of ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate (CID 60588940) is ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate is CCOC(=O)CCN(CC1CC1)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate?
The InChIKey is AZJLWYUCISLVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO4S/c1-2-22-15(19)7-8-18(10-11-3-4-11)23(20,21)12-5-6-14(17)13(16)9-12/h5-6,9,11H,2-4,7-8,10H2,1H3.
What are the key properties of ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate?
ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate has a molecular weight of 363.84 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate is sourced from PubChem (CID 60588940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).