benzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;methane;sulfur dioxide

C39H31Cl5N6O4S2 — CID 158537098

IUPACbenzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;methane;sulfur dioxide
SMILESC.Cc1[nH]c2ccccc2c1-c1nc(Cl)ncc1Cl.Cc1c(-c2nc(Cl)ncc2Cl)c2ccccc2n1-c1ccccc1.O=S(=O)(Cl)c1ccccc1.O=S=O
InChIInChI=1S/C19H13Cl2N3.C13H9Cl2N3.C6H5ClO2S.CH4.O2S/c1-12-17(18-15(20)11-22-19(21)23-18)14-9-5-6-10-16(14)24(12)13-7-3-2-4-8-13;1-7-11(8-4-2-3-5-10(8)17-7)12-9(14)6-16-13(15)18-12;7-10(8,9)6-4-2-1-3-5-6;;1-3-2/h2-11H,1H3;2-6,17H,1H3;1-5H;1H4;
InChIKeyHOBNWAHGDHJRGO-UHFFFAOYSA-N
MW889.11 g/mol
LogP11.52
Rot. Bonds4

About benzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;methane;sulfur dioxide

benzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;methane;sulfur dioxide (PubChem CID 158537098) has the molecular formula C39H31Cl5N6O4S2 and a molecular weight of 889.11 g/mol. Its IUPAC name is benzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;methane;sulfur dioxide.

Molecular Properties

Compound Namebenzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;methane;sulfur dioxide
PubChem CID158537098
Molecular FormulaC39H31Cl5N6O4S2
Molecular Weight889.11 g/mol
Exact Mass886.03
IUPAC Namebenzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;methane;sulfur dioxide
SMILESC.Cc1[nH]c2ccccc2c1-c1nc(Cl)ncc1Cl.Cc1c(-c2nc(Cl)ncc2Cl)c2ccccc2n1-c1ccccc1.O=S(=O)(Cl)c1ccccc1.O=S=O
InChIInChI=1S/C19H13Cl2N3.C13H9Cl2N3.C6H5ClO2S.CH4.O2S/c1-12-17(18-15(20)11-22-19(21)23-18)14-9-5-6-10-16(14)24(12)13-7-3-2-4-8-13;1-7-11(8-4-2-3-5-10(8)17-7)12-9(14)6-16-13(15)18-12;7-10(8,9)6-4-2-1-3-5-6;;1-3-2/h2-11H,1H3;2-6,17H,1H3;1-5H;1H4;
InChIKeyHOBNWAHGDHJRGO-UHFFFAOYSA-N
XLogP11.52
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.11
LogP ≤ 511.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine
CID 163288419
(E)-N-(4-(N-(3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)sulfamoyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 90102417
4-amino-N-((1S,3R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexyl) benzenesulfonamide
CID 118025250
4-((2-(4-Chlorophenyl)-1H-indol-3-yl)azo)-N-2-pyrimidinylbenzenesulfonamide
CID 3021181
3-(2,5-Dichloropyrimidin-4-yl)-1-(phenylsulfonyl)-1H-indole
CID 70700794
(R)-5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)-N-(piperidin-3-yl)pyrimidin-2-amine
CID 118033816
3-chloro-4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134692
3-chloro-4-fluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134875
N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-8-amine
CID 86301271
(+/-)-N1-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-yl)-5,5-difluorocyclohexane-1,3-diamine
CID 118025384
cis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid
CID 122514612
4-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine
CID 141521574

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;methane;sulfur dioxide?
The IUPAC name of benzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;methane;sulfur dioxide (CID 158537098) is benzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;methane;sulfur dioxide.
What is the SMILES notation for benzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;methane;sulfur dioxide?
The canonical SMILES for benzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;methane;sulfur dioxide is C.Cc1[nH]c2ccccc2c1-c1nc(Cl)ncc1Cl.Cc1c(-c2nc(Cl)ncc2Cl)c2ccccc2n1-c1ccccc1.O=S(=O)(Cl)c1ccccc1.O=S=O.
What is the InChIKey of benzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;methane;sulfur dioxide?
The InChIKey is HOBNWAHGDHJRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3.C13H9Cl2N3.C6H5ClO2S.CH4.O2S/c1-12-17(18-15(20)11-22-19(21)23-18)14-9-5-6-10-16(14)24(12)13-7-3-2-4-8-13;1-7-11(8-4-2-3-5-10(8)17-7)12-9(14)6-16-13(15)18-12;7-10(8,9)6-4-2-1-3-5-6;;1-3-2/h2-11H,1H3;2-6,17H,1H3;1-5H;1H4;.
What are the key properties of benzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;methane;sulfur dioxide?
benzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;methane;sulfur dioxide has a molecular weight of 889.11 g/mol, XLogP of 11.52, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;methane;sulfur dioxide is sourced from PubChem (CID 158537098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).