4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide

C19H20ClN3O4S — CID 102566687

IUPAC4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide
SMILESCC1(NC(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C19H20ClN3O4S/c1-19(10-11-28(26,27)12-19)23-18(25)22-16-8-6-15(7-9-16)21-17(24)13-2-4-14(20)5-3-13/h2-9H,10-12H2,1H3,(H,21,24)(H2,22,23,25)
InChIKeyDTPFRTOGPUPHAV-UHFFFAOYSA-N
MW421.91 g/mol
LogP3.29
Rot. Bonds4

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

4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide (PubChem CID 102566687) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is 4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide
PubChem CID102566687
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide
SMILESCC1(NC(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C19H20ClN3O4S/c1-19(10-11-28(26,27)12-19)23-18(25)22-16-8-6-15(7-9-16)21-17(24)13-2-4-14(20)5-3-13/h2-9H,10-12H2,1H3,(H,21,24)(H2,22,23,25)
InChIKeyDTPFRTOGPUPHAV-UHFFFAOYSA-N
XLogP3.29
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide (CID 102566687) is 4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide is CC1(NC(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide?
The InChIKey is DTPFRTOGPUPHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-19(10-11-28(26,27)12-19)23-18(25)22-16-8-6-15(7-9-16)21-17(24)13-2-4-14(20)5-3-13/h2-9H,10-12H2,1H3,(H,21,24)(H2,22,23,25).
What are the key properties of 4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide?
4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide has a molecular weight of 421.91 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide is sourced from PubChem (CID 102566687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).