N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1,1-dioxothiolane-3-sulfonamide

C20H24Cl2N4O5S3 — CID 122480168

IUPACN-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1,1-dioxothiolane-3-sulfonamide
SMILESNc1nc(NC2CCC(NS(=O)(=O)C3CCS(=O)(=O)C3)CC2)sc1C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C20H24Cl2N4O5S3/c21-14-2-1-3-15(22)16(14)17(27)18-19(23)25-20(32-18)24-11-4-6-12(7-5-11)26-34(30,31)13-8-9-33(28,29)10-13/h1-3,11-13,26H,4-10,23H2,(H,24,25)
InChIKeyCBPMZFOMECFDAZ-UHFFFAOYSA-N
MW567.54 g/mol
LogP3.09
Rot. Bonds7

About N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1,1-dioxothiolane-3-sulfonamide

N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1,1-dioxothiolane-3-sulfonamide (PubChem CID 122480168) has the molecular formula C20H24Cl2N4O5S3 and a molecular weight of 567.54 g/mol. Its IUPAC name is N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1,1-dioxothiolane-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1,1-dioxothiolane-3-sulfonamide
PubChem CID122480168
Molecular FormulaC20H24Cl2N4O5S3
Molecular Weight567.54 g/mol
Exact Mass566.03
IUPAC NameN-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1,1-dioxothiolane-3-sulfonamide
SMILESNc1nc(NC2CCC(NS(=O)(=O)C3CCS(=O)(=O)C3)CC2)sc1C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C20H24Cl2N4O5S3/c21-14-2-1-3-15(22)16(14)17(27)18-19(23)25-20(32-18)24-11-4-6-12(7-5-11)26-34(30,31)13-8-9-33(28,29)10-13/h1-3,11-13,26H,4-10,23H2,(H,24,25)
InChIKeyCBPMZFOMECFDAZ-UHFFFAOYSA-N
XLogP3.09
TPSA148.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.54
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1,1-dioxothiolane-3-sulfonamide?
The IUPAC name of N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1,1-dioxothiolane-3-sulfonamide (CID 122480168) is N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1,1-dioxothiolane-3-sulfonamide.
What is the SMILES notation for N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1,1-dioxothiolane-3-sulfonamide?
The canonical SMILES for N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1,1-dioxothiolane-3-sulfonamide is Nc1nc(NC2CCC(NS(=O)(=O)C3CCS(=O)(=O)C3)CC2)sc1C(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1,1-dioxothiolane-3-sulfonamide?
The InChIKey is CBPMZFOMECFDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O5S3/c21-14-2-1-3-15(22)16(14)17(27)18-19(23)25-20(32-18)24-11-4-6-12(7-5-11)26-34(30,31)13-8-9-33(28,29)10-13/h1-3,11-13,26H,4-10,23H2,(H,24,25).
What are the key properties of N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1,1-dioxothiolane-3-sulfonamide?
N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1,1-dioxothiolane-3-sulfonamide has a molecular weight of 567.54 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1,1-dioxothiolane-3-sulfonamide is sourced from PubChem (CID 122480168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).