cyclopropanesulfonyl chloride;N-[(3S)-1-cyclopropylsulfonylpiperidin-3-yl]-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;bis(6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-N-[(3S)-piperidin-3-yl]-1,3-benzothiazol-2-amine);sulfane

C69H81ClN18O7S8 — CID 157083351

About cyclopropanesulfonyl chloride;N-[(3S)-1-cyclopropylsulfonylpiperidin-3-yl]-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;bis(6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-N-[(3S)-piperidin-3-yl]-1,3-benzothiazol-2-amine);sulfane

cyclopropanesulfonyl chloride;N-[(3S)-1-cyclopropylsulfonylpiperidin-3-yl]-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;bis(6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-N-[(3S)-piperidin-3-yl]-1,3-benzothiazol-2-amine);sulfane (PubChem CID 157083351) has the molecular formula C69H81ClN18O7S8 and a molecular weight of 1566.51 g/mol. Its IUPAC name is cyclopropanesulfonyl chloride;N-[(3S)-1-cyclopropylsulfonylpiperidin-3-yl]-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;bis(6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-N-[(3S)-piperidin-3-yl]-1,3-benzothiazol-2-amine);sulfane.

Molecular Properties

• Compound Name: cyclopropanesulfonyl chloride;N-[(3S)-1-cyclopropylsulfonylpiperidin-3-yl]-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;bis(6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-N-[(3S)-piperidin-3-yl]-1,3-benzothiazol-2-amine);sulfane
• PubChem CID: 157083351
• Molecular Formula: C69H81ClN18O7S8
• Molecular Weight: 1566.51 g/mol
• Exact Mass: 1564.40
• IUPAC Name: cyclopropanesulfonyl chloride;N-[(3S)-1-cyclopropylsulfonylpiperidin-3-yl]-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;bis(6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-N-[(3S)-piperidin-3-yl]-1,3-benzothiazol-2-amine);sulfane
• SMILES: Cn1cc(-c2cc(Oc3ccc4nc(N[C@H]5CCCN(S(=O)(=O)C6CC6)C5)sc4c3)ccn2)cn1.Cn1cc(-c2cc(Oc3ccc4nc(N[C@H]5CCCNC5)sc4c3)ccn2)cn1.Cn1cc(-c2cc(Oc3ccc4nc(N[C@H]5CCCNC5)sc4c3)ccn2)cn1.O=S(=O)(Cl)C1CC1.S.S.S
• InChI: InChI=1S/C24H26N6O3S2.2C21H22N6OS.C3H5ClO2S.3H2S/c1-29-14-16(13-26-29)22-11-19(8-9-25-22)33-18-4-7-21-23(12-18)34-24(28-21)27-17-3-2-10-30(15-17)35(31,32)20-5-6-20;2*1-27-13-14(11-24-27)19-9-17(6-8-23-19)28-16-4-5-18-20(10-16)29-21(26-18)25-15-3-2-7-22-12-15;4-7(5,6)3-1-2-3;;;/h4,7-9,11-14,17,20H,2-3,5-6,10,15H2,1H3,(H,27,28);2*4-6,8-11,13,15,22H,2-3,7,12H2,1H3,(H,25,26);3H,1-2H2;3*1H2/t17-;2*15-;;;;/m000..../s1
• InChIKey: ADURAMTVHDURMV-HBYHOKQFSA-N
• XLogP: 13.40
• TPSA: 290.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.51
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of cyclopropanesulfonyl chloride;N-[(3S)-1-cyclopropylsulfonylpiperidin-3-yl]-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;bis(6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-N-[(3S)-piperidin-3-yl]-1,3-benzothiazol-2-amine);sulfane?

The IUPAC name of cyclopropanesulfonyl chloride;N-[(3S)-1-cyclopropylsulfonylpiperidin-3-yl]-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;bis(6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-N-[(3S)-piperidin-3-yl]-1,3-benzothiazol-2-amine);sulfane (CID 157083351) is cyclopropanesulfonyl chloride;N-[(3S)-1-cyclopropylsulfonylpiperidin-3-yl]-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;bis(6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-N-[(3S)-piperidin-3-yl]-1,3-benzothiazol-2-amine);sulfane.

What is the SMILES notation for cyclopropanesulfonyl chloride;N-[(3S)-1-cyclopropylsulfonylpiperidin-3-yl]-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;bis(6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-N-[(3S)-piperidin-3-yl]-1,3-benzothiazol-2-amine);sulfane?

The canonical SMILES for cyclopropanesulfonyl chloride;N-[(3S)-1-cyclopropylsulfonylpiperidin-3-yl]-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;bis(6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-N-[(3S)-piperidin-3-yl]-1,3-benzothiazol-2-amine);sulfane is Cn1cc(-c2cc(Oc3ccc4nc(N[C@H]5CCCN(S(=O)(=O)C6CC6)C5)sc4c3)ccn2)cn1.Cn1cc(-c2cc(Oc3ccc4nc(N[C@H]5CCCNC5)sc4c3)ccn2)cn1.Cn1cc(-c2cc(Oc3ccc4nc(N[C@H]5CCCNC5)sc4c3)ccn2)cn1.O=S(=O)(Cl)C1CC1.S.S.S.

What is the InChIKey of cyclopropanesulfonyl chloride;N-[(3S)-1-cyclopropylsulfonylpiperidin-3-yl]-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;bis(6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-N-[(3S)-piperidin-3-yl]-1,3-benzothiazol-2-amine);sulfane?

The InChIKey is ADURAMTVHDURMV-HBYHOKQFSA-N. The full InChI is InChI=1S/C24H26N6O3S2.2C21H22N6OS.C3H5ClO2S.3H2S/c1-29-14-16(13-26-29)22-11-19(8-9-25-22)33-18-4-7-21-23(12-18)34-24(28-21)27-17-3-2-10-30(15-17)35(31,32)20-5-6-20;2*1-27-13-14(11-24-27)19-9-17(6-8-23-19)28-16-4-5-18-20(10-16)29-21(26-18)25-15-3-2-7-22-12-15;4-7(5,6)3-1-2-3;;;/h4,7-9,11-14,17,20H,2-3,5-6,10,15H2,1H3,(H,27,28);2*4-6,8-11,13,15,22H,2-3,7,12H2,1H3,(H,25,26);3H,1-2H2;3*1H2/t17-;2*15-;;;;/m000..../s1.

What are the key properties of cyclopropanesulfonyl chloride;N-[(3S)-1-cyclopropylsulfonylpiperidin-3-yl]-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;bis(6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-N-[(3S)-piperidin-3-yl]-1,3-benzothiazol-2-amine);sulfane?

cyclopropanesulfonyl chloride;N-[(3S)-1-cyclopropylsulfonylpiperidin-3-yl]-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;bis(6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-N-[(3S)-piperidin-3-yl]-1,3-benzothiazol-2-amine);sulfane has a molecular weight of 1566.51 g/mol, XLogP of 13.40, 18 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanesulfonyl chloride;N-[(3S)-1-cyclopropylsulfonylpiperidin-3-yl]-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;bis(6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-N-[(3S)-piperidin-3-yl]-1,3-benzothiazol-2-amine);sulfane is sourced from PubChem (CID 157083351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).