4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-cyclopropyl-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H30FN5O2S2 — CID 134438286

IUPAC4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-cyclopropyl-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C1CNC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1C1CC1
InChIInChI=1S/C22H30FN5O2S2/c1-28(15-12-24-13-15)20-5-3-2-4-18(20)26-19-11-17(23)21(10-16(19)14-6-7-14)32(29,30)27-22-25-8-9-31-22/h8-11,14-15,18,20,24,26H,2-7,12-13H2,1H3,(H,25,27)/t18-,20-/m0/s1
InChIKeyBYLGIZQNRXRZBH-ICSRJNTNSA-N
MW479.65 g/mol
LogP3.59
Rot. Bonds8

About 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-cyclopropyl-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-cyclopropyl-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134438286) has the molecular formula C22H30FN5O2S2 and a molecular weight of 479.65 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-cyclopropyl-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-cyclopropyl-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134438286
Molecular FormulaC22H30FN5O2S2
Molecular Weight479.65 g/mol
Exact Mass479.18
IUPAC Name4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-cyclopropyl-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C1CNC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1C1CC1
InChIInChI=1S/C22H30FN5O2S2/c1-28(15-12-24-13-15)20-5-3-2-4-18(20)26-19-11-17(23)21(10-16(19)14-6-7-14)32(29,30)27-22-25-8-9-31-22/h8-11,14-15,18,20,24,26H,2-7,12-13H2,1H3,(H,25,27)/t18-,20-/m0/s1
InChIKeyBYLGIZQNRXRZBH-ICSRJNTNSA-N
XLogP3.59
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-cyclopropyl-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-cyclopropyl-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134438286) is 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-cyclopropyl-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-cyclopropyl-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-cyclopropyl-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN(C1CNC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1C1CC1.
What is the InChIKey of 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-cyclopropyl-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is BYLGIZQNRXRZBH-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H30FN5O2S2/c1-28(15-12-24-13-15)20-5-3-2-4-18(20)26-19-11-17(23)21(10-16(19)14-6-7-14)32(29,30)27-22-25-8-9-31-22/h8-11,14-15,18,20,24,26H,2-7,12-13H2,1H3,(H,25,27)/t18-,20-/m0/s1.
What are the key properties of 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-cyclopropyl-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-cyclopropyl-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 479.65 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-cyclopropyl-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134438286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).