7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline

C40H35Cl4N3O6S2 — CID 157440336

IUPAC7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline
SMILESNc1c(CS(=O)(=O)c2cccc3ccccc23)cccc1OC(CCl)CCl.O=S(=O)(c1cccc2ccccc12)c1[nH]nc2c(OC(CCl)CCl)cccc12
InChIInChI=1S/C20H16Cl2N2O3S.C20H19Cl2NO3S/c21-11-14(12-22)27-17-9-4-8-16-19(17)23-24-20(16)28(25,26)18-10-3-6-13-5-1-2-7-15(13)18;21-11-16(12-22)26-18-9-3-7-15(20(18)23)13-27(24,25)19-10-4-6-14-5-1-2-8-17(14)19/h1-10,14H,11-12H2,(H,23,24);1-10,16H,11-13,23H2
InChIKeyBRPHPMMZWLKLMI-UHFFFAOYSA-N
MW859.68 g/mol
LogP9.39
Rot. Bonds13

About 7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline

7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline (PubChem CID 157440336) has the molecular formula C40H35Cl4N3O6S2 and a molecular weight of 859.68 g/mol. Its IUPAC name is 7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline.

Molecular Properties

Compound Name7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline
PubChem CID157440336
Molecular FormulaC40H35Cl4N3O6S2
Molecular Weight859.68 g/mol
Exact Mass857.07
IUPAC Name7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline
SMILESNc1c(CS(=O)(=O)c2cccc3ccccc23)cccc1OC(CCl)CCl.O=S(=O)(c1cccc2ccccc12)c1[nH]nc2c(OC(CCl)CCl)cccc12
InChIInChI=1S/C20H16Cl2N2O3S.C20H19Cl2NO3S/c21-11-14(12-22)27-17-9-4-8-16-19(17)23-24-20(16)28(25,26)18-10-3-6-13-5-1-2-7-15(13)18;21-11-16(12-22)26-18-9-3-7-15(20(18)23)13-27(24,25)19-10-4-6-14-5-1-2-8-17(14)19/h1-10,14H,11-12H2,(H,23,24);1-10,16H,11-13,23H2
InChIKeyBRPHPMMZWLKLMI-UHFFFAOYSA-N
XLogP9.39
TPSA141.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.68
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethyl)naphthalene;1-(1,3-dichloropropan-2-yloxy)-2-nitrobenzene;1-[[3-(1,3-dichloropropan-2-yloxy)-2-nitrophenyl]methylsulfonyl]naphthalene
CID 161195130
3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride
CID 68679346
3-[(5-methoxy-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine
CID 68680372
2-[(3-naphthalen-1-ylsulfonyl-2H-indazol-6-yl)oxy]ethanamine
CID 58812067
3-naphthalen-1-ylsulfonyl-5-(piperidin-4-ylmethyl)-2H-indazole
CID 143426591
2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethanamine;hydrochloride
CID 68681490
6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine
CID 69137588
naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 175041270
2H-triazol-4-yl naphthalene-1-sulfonate
CID 174788128
N,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine
CID 68679888
barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 174997305
methyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate
CID 68679834

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline?
The IUPAC name of 7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline (CID 157440336) is 7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline.
What is the SMILES notation for 7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline?
The canonical SMILES for 7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline is Nc1c(CS(=O)(=O)c2cccc3ccccc23)cccc1OC(CCl)CCl.O=S(=O)(c1cccc2ccccc12)c1[nH]nc2c(OC(CCl)CCl)cccc12.
What is the InChIKey of 7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline?
The InChIKey is BRPHPMMZWLKLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3S.C20H19Cl2NO3S/c21-11-14(12-22)27-17-9-4-8-16-19(17)23-24-20(16)28(25,26)18-10-3-6-13-5-1-2-7-15(13)18;21-11-16(12-22)26-18-9-3-7-15(20(18)23)13-27(24,25)19-10-4-6-14-5-1-2-8-17(14)19/h1-10,14H,11-12H2,(H,23,24);1-10,16H,11-13,23H2.
What are the key properties of 7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline?
7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline has a molecular weight of 859.68 g/mol, XLogP of 9.39, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline is sourced from PubChem (CID 157440336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).