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

C20H26Cl2N4O3S2 — CID 122479877

IUPACN-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC1CCC(Nc2nc(N)c(C(=O)c3c(Cl)cccc3Cl)s2)CC1
InChIInChI=1S/C20H26Cl2N4O3S2/c1-11(2)10-31(28,29)26-13-8-6-12(7-9-13)24-20-25-19(23)18(30-20)17(27)16-14(21)4-3-5-15(16)22/h3-5,11-13,26H,6-10,23H2,1-2H3,(H,24,25)
InChIKeyIPLWCPIWYPAQAR-UHFFFAOYSA-N
MW505.49 g/mol
LogP4.56
Rot. Bonds8

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

N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide (PubChem CID 122479877) has the molecular formula C20H26Cl2N4O3S2 and a molecular weight of 505.49 g/mol. Its IUPAC name is N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide
PubChem CID122479877
Molecular FormulaC20H26Cl2N4O3S2
Molecular Weight505.49 g/mol
Exact Mass504.08
IUPAC NameN-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC1CCC(Nc2nc(N)c(C(=O)c3c(Cl)cccc3Cl)s2)CC1
InChIInChI=1S/C20H26Cl2N4O3S2/c1-11(2)10-31(28,29)26-13-8-6-12(7-9-13)24-20-25-19(23)18(30-20)17(27)16-14(21)4-3-5-15(16)22/h3-5,11-13,26H,6-10,23H2,1-2H3,(H,24,25)
InChIKeyIPLWCPIWYPAQAR-UHFFFAOYSA-N
XLogP4.56
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-2-methylpropane-1-sulfonamide?
The IUPAC name of N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide (CID 122479877) is N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide is CC(C)CS(=O)(=O)NC1CCC(Nc2nc(N)c(C(=O)c3c(Cl)cccc3Cl)s2)CC1.
What is the InChIKey of N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide?
The InChIKey is IPLWCPIWYPAQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N4O3S2/c1-11(2)10-31(28,29)26-13-8-6-12(7-9-13)24-20-25-19(23)18(30-20)17(27)16-14(21)4-3-5-15(16)22/h3-5,11-13,26H,6-10,23H2,1-2H3,(H,24,25).
What are the key properties of N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide?
N-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide has a molecular weight of 505.49 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 122479877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).