N-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide

C14H17Cl2N3O4S — CID 51721555

IUPACN-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
SMILESO=C(CCNC(=O)N[C@H]1CCS(=O)(=O)C1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H17Cl2N3O4S/c15-9-5-10(16)7-12(6-9)18-13(20)1-3-17-14(21)19-11-2-4-24(22,23)8-11/h5-7,11H,1-4,8H2,(H,18,20)(H2,17,19,21)/t11-/m0/s1
InChIKeyPCCFSXTVHQAAGR-NSHDSACASA-N
MW394.28 g/mol
LogP1.81
Rot. Bonds5

About N-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide

N-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide (PubChem CID 51721555) has the molecular formula C14H17Cl2N3O4S and a molecular weight of 394.28 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
PubChem CID51721555
Molecular FormulaC14H17Cl2N3O4S
Molecular Weight394.28 g/mol
Exact Mass393.03
IUPAC NameN-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
SMILESO=C(CCNC(=O)N[C@H]1CCS(=O)(=O)C1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H17Cl2N3O4S/c15-9-5-10(16)7-12(6-9)18-13(20)1-3-17-14(21)19-11-2-4-24(22,23)8-11/h5-7,11H,1-4,8H2,(H,18,20)(H2,17,19,21)/t11-/m0/s1
InChIKeyPCCFSXTVHQAAGR-NSHDSACASA-N
XLogP1.81
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 42654840
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 39336830
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 39310298
1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 110706175
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(1,3-thiazol-2-yl)propanamide
CID 42654385
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
CID 51522467
1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 47133469
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 95310508
2-chloro-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]benzamide
CID 17471003
N-(3-bromophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51720350
3-(cycloheptylamino)-N-(3,5-dichlorophenyl)propanamide
CID 109031654
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide?
The IUPAC name of N-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide (CID 51721555) is N-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide is O=C(CCNC(=O)N[C@H]1CCS(=O)(=O)C1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide?
The InChIKey is PCCFSXTVHQAAGR-NSHDSACASA-N. The full InChI is InChI=1S/C14H17Cl2N3O4S/c15-9-5-10(16)7-12(6-9)18-13(20)1-3-17-14(21)19-11-2-4-24(22,23)8-11/h5-7,11H,1-4,8H2,(H,18,20)(H2,17,19,21)/t11-/m0/s1.
What are the key properties of N-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide?
N-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide has a molecular weight of 394.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide is sourced from PubChem (CID 51721555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).