(2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide

C16H21Cl2N3O4S — CID 45495952

IUPAC(2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide
SMILESC[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H21Cl2N3O4S/c1-10(20-16(23)21-13-5-7-26(24,25)9-13)15(22)19-6-4-11-2-3-12(17)8-14(11)18/h2-3,8,10,13H,4-7,9H2,1H3,(H,19,22)(H2,20,21,23)/t10-,13?/m0/s1
InChIKeyUMDCIDINKARXGK-NKUHCKNESA-N
MW422.33 g/mol
LogP1.53
Rot. Bonds6

About (2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide

(2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide (PubChem CID 45495952) has the molecular formula C16H21Cl2N3O4S and a molecular weight of 422.33 g/mol. Its IUPAC name is (2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide
PubChem CID45495952
Molecular FormulaC16H21Cl2N3O4S
Molecular Weight422.33 g/mol
Exact Mass421.06
IUPAC Name(2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide
SMILESC[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H21Cl2N3O4S/c1-10(20-16(23)21-13-5-7-26(24,25)9-13)15(22)19-6-4-11-2-3-12(17)8-14(11)18/h2-3,8,10,13H,4-7,9H2,1H3,(H,19,22)(H2,20,21,23)/t10-,13?/m0/s1
InChIKeyUMDCIDINKARXGK-NKUHCKNESA-N
XLogP1.53
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide
CID 45495943
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-[(4-fluorophenyl)methyl]propanamide
CID 75117733
(2,4-dichlorophenyl)methyl-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
CID 9196799
2-[(2,4-dichlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9196797
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111827697
1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 110706175
1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 95334613
2-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61183611
2,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7090741
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3126628
(2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide
CID 39338008
N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74827620

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide?
The IUPAC name of (2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide (CID 45495952) is (2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide.
What is the SMILES notation for (2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide?
The canonical SMILES for (2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide is C[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide?
The InChIKey is UMDCIDINKARXGK-NKUHCKNESA-N. The full InChI is InChI=1S/C16H21Cl2N3O4S/c1-10(20-16(23)21-13-5-7-26(24,25)9-13)15(22)19-6-4-11-2-3-12(17)8-14(11)18/h2-3,8,10,13H,4-7,9H2,1H3,(H,19,22)(H2,20,21,23)/t10-,13?/m0/s1.
What are the key properties of (2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide?
(2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide has a molecular weight of 422.33 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,4-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide is sourced from PubChem (CID 45495952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).