[4-(pyrrolidine-1-carbonyl)phenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate

C21H22Cl2N2O5S — CID 32972641

IUPAC[4-(pyrrolidine-1-carbonyl)phenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
SMILESO=C(CCNS(=O)(=O)c1c(Cl)cccc1Cl)OCc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C21H22Cl2N2O5S/c22-17-4-3-5-18(23)20(17)31(28,29)24-11-10-19(26)30-14-15-6-8-16(9-7-15)21(27)25-12-1-2-13-25/h3-9,24H,1-2,10-14H2
InChIKeyBGIILOYZIQSZFG-UHFFFAOYSA-N
MW485.39 g/mol
LogP3.64
Rot. Bonds8

About [4-(pyrrolidine-1-carbonyl)phenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate

[4-(pyrrolidine-1-carbonyl)phenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate (PubChem CID 32972641) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
PubChem CID32972641
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
SMILESO=C(CCNS(=O)(=O)c1c(Cl)cccc1Cl)OCc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C21H22Cl2N2O5S/c22-17-4-3-5-18(23)20(17)31(28,29)24-11-10-19(26)30-14-15-6-8-16(9-7-15)21(27)25-12-1-2-13-25/h3-9,24H,1-2,10-14H2
InChIKeyBGIILOYZIQSZFG-UHFFFAOYSA-N
XLogP3.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 30785695
N-[[4-(azepane-1-carbonyl)phenyl]methyl]-3-chlorobenzenesulfonamide
CID 2213121
4-chloro-N-[2-[4-(piperidine-1-carbonyl)phenyl]ethyl]benzenesulfonamide
CID 54037896
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 46791952
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 86832859
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 32970914
(4-phenylphenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7913084
[4-(aminomethyl)phenyl]-piperidin-1-ylmethanone
CID 7131263
[4-(piperidine-1-carbonyl)phenyl]methylurea
CID 51073375
N-benzyl-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059407
N-pentyl-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059171
(2,6-dichlorophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614385

Frequently Asked Questions

What is the IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate (CID 32972641) is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate is O=C(CCNS(=O)(=O)c1c(Cl)cccc1Cl)OCc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
The InChIKey is BGIILOYZIQSZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c22-17-4-3-5-18(23)20(17)31(28,29)24-11-10-19(26)30-14-15-6-8-16(9-7-15)21(27)25-12-1-2-13-25/h3-9,24H,1-2,10-14H2.
What are the key properties of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate has a molecular weight of 485.39 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 32972641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).