tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate

C22H21Cl2N3O4S — CID 59334910

IUPACtert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCn1cc(C#N)c2ccc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc21
InChIInChI=1S/C22H21Cl2N3O4S/c1-22(2,3)31-21(28)13-27(32(29,30)18-8-15(23)7-16(24)9-18)17-5-6-19-14(11-25)12-26(4)20(19)10-17/h5-10,12H,13H2,1-4H3
InChIKeySSSLLZBDPZAKNB-UHFFFAOYSA-N
MW494.40 g/mol
LogP4.89
Rot. Bonds5

About tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate

tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate (PubChem CID 59334910) has the molecular formula C22H21Cl2N3O4S and a molecular weight of 494.40 g/mol. Its IUPAC name is tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
PubChem CID59334910
Molecular FormulaC22H21Cl2N3O4S
Molecular Weight494.40 g/mol
Exact Mass493.06
IUPAC Nametert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCn1cc(C#N)c2ccc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc21
InChIInChI=1S/C22H21Cl2N3O4S/c1-22(2,3)31-21(28)13-27(32(29,30)18-8-15(23)7-16(24)9-18)17-5-6-19-14(11-25)12-26(4)20(19)10-17/h5-10,12H,13H2,1-4H3
InChIKeySSSLLZBDPZAKNB-UHFFFAOYSA-N
XLogP4.89
TPSA92.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate (CID 59334910) is tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate is Cn1cc(C#N)c2ccc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc21.
What is the InChIKey of tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is SSSLLZBDPZAKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4S/c1-22(2,3)31-21(28)13-27(32(29,30)18-8-15(23)7-16(24)9-18)17-5-6-19-14(11-25)12-26(4)20(19)10-17/h5-10,12H,13H2,1-4H3.
What are the key properties of tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 494.40 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-cyano-1-methylindol-6-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 59334910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).