N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide

C18H17ClFN3O4S — CID 39354742

IUPACN-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H17ClFN3O4S/c19-15-9-13(4-5-16(15)20)21-17(24)11-2-1-3-12(8-11)22-18(25)23-14-6-7-28(26,27)10-14/h1-5,8-9,14H,6-7,10H2,(H,21,24)(H2,22,23,25)/t14-/m1/s1
InChIKeyXEHOBSGWFVRYSR-CQSZACIVSA-N
MW425.87 g/mol
LogP3.04
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide

N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide (PubChem CID 39354742) has the molecular formula C18H17ClFN3O4S and a molecular weight of 425.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
PubChem CID39354742
Molecular FormulaC18H17ClFN3O4S
Molecular Weight425.87 g/mol
Exact Mass425.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H17ClFN3O4S/c19-15-9-13(4-5-16(15)20)21-17(24)11-2-1-3-12(8-11)22-18(25)23-14-6-7-28(26,27)10-14/h1-5,8-9,14H,6-7,10H2,(H,21,24)(H2,22,23,25)/t14-/m1/s1
InChIKeyXEHOBSGWFVRYSR-CQSZACIVSA-N
XLogP3.04
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42655672
N-cyclopentyl-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39335172
N-cycloheptyl-3-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42653331
N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42654442
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide
CID 39311712
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 39352092
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide
CID 39337107
3-chloro-N-[4-[(1,1-dioxothiolan-3-yl)amino]phenyl]benzamide
CID 112983803
N-(3-chloro-4-fluorophenyl)-3-[(4-hydroxy-1,1-dioxothiolan-3-yl)methylamino]benzamide
CID 161201377
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
N-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39348286
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide (CID 39354742) is N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide is O=C(Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide?
The InChIKey is XEHOBSGWFVRYSR-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17ClFN3O4S/c19-15-9-13(4-5-16(15)20)21-17(24)11-2-1-3-12(8-11)22-18(25)23-14-6-7-28(26,27)10-14/h1-5,8-9,14H,6-7,10H2,(H,21,24)(H2,22,23,25)/t14-/m1/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide?
N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide has a molecular weight of 425.87 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide is sourced from PubChem (CID 39354742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).