5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H29ClFN5O2S2 — CID 134477066

IUPAC5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN1CCN(C2CCC(CNc3cc(F)c(S(=O)(=O)Nc4nccs4)cc3Cl)CC2)CC1
InChIInChI=1S/C21H29ClFN5O2S2/c1-27-7-9-28(10-8-27)16-4-2-15(3-5-16)14-25-19-13-18(23)20(12-17(19)22)32(29,30)26-21-24-6-11-31-21/h6,11-13,15-16,25H,2-5,7-10,14H2,1H3,(H,24,26)
InChIKeyAAPNTUDSSHYMER-UHFFFAOYSA-N
MW502.08 g/mol
LogP3.95
Rot. Bonds7

About 5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134477066) has the molecular formula C21H29ClFN5O2S2 and a molecular weight of 502.08 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134477066
Molecular FormulaC21H29ClFN5O2S2
Molecular Weight502.08 g/mol
Exact Mass501.14
IUPAC Name5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN1CCN(C2CCC(CNc3cc(F)c(S(=O)(=O)Nc4nccs4)cc3Cl)CC2)CC1
InChIInChI=1S/C21H29ClFN5O2S2/c1-27-7-9-28(10-8-27)16-4-2-15(3-5-16)14-25-19-13-18(23)20(12-17(19)22)32(29,30)26-21-24-6-11-31-21/h6,11-13,15-16,25H,2-5,7-10,14H2,1H3,(H,24,26)
InChIKeyAAPNTUDSSHYMER-UHFFFAOYSA-N
XLogP3.95
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.08
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134477066) is 5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN1CCN(C2CCC(CNc3cc(F)c(S(=O)(=O)Nc4nccs4)cc3Cl)CC2)CC1.
What is the InChIKey of 5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is AAPNTUDSSHYMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClFN5O2S2/c1-27-7-9-28(10-8-27)16-4-2-15(3-5-16)14-25-19-13-18(23)20(12-17(19)22)32(29,30)26-21-24-6-11-31-21/h6,11-13,15-16,25H,2-5,7-10,14H2,1H3,(H,24,26).
What are the key properties of 5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 502.08 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134477066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).