tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride

C41H43Cl5N6O8S2 — CID 158770344

IUPACtert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2cc(C#N)ccc2Oc2cc(Cl)cc(Cl)c2)CC1.Cl.N#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCCNCC2)c1
InChIInChI=1S/C23H25Cl2N3O5S.C18H17Cl2N3O3S.ClH/c1-23(2,3)33-22(29)27-7-4-8-28(10-9-27)34(30,31)21-11-16(15-26)5-6-20(21)32-19-13-17(24)12-18(25)14-19;19-14-9-15(20)11-16(10-14)26-17-3-2-13(12-21)8-18(17)27(24,25)23-6-1-4-22-5-7-23;/h5-6,11-14H,4,7-10H2,1-3H3;2-3,8-11,22H,1,4-7H2;1H
InChIKeyPZJQHJNOYJOOOC-UHFFFAOYSA-N
MW989.23 g/mol
LogP9.35
Rot. Bonds8

About tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride

tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride (PubChem CID 158770344) has the molecular formula C41H43Cl5N6O8S2 and a molecular weight of 989.23 g/mol. Its IUPAC name is tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride
PubChem CID158770344
Molecular FormulaC41H43Cl5N6O8S2
Molecular Weight989.23 g/mol
Exact Mass986.10
IUPAC Nametert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2cc(C#N)ccc2Oc2cc(Cl)cc(Cl)c2)CC1.Cl.N#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCCNCC2)c1
InChIInChI=1S/C23H25Cl2N3O5S.C18H17Cl2N3O3S.ClH/c1-23(2,3)33-22(29)27-7-4-8-28(10-9-27)34(30,31)21-11-16(15-26)5-6-20(21)32-19-13-17(24)12-18(25)14-19;19-14-9-15(20)11-16(10-14)26-17-3-2-13(12-21)8-18(17)27(24,25)23-6-1-4-22-5-7-23;/h5-6,11-14H,4,7-10H2,1-3H3;2-3,8-11,22H,1,4-7H2;1H
InChIKeyPZJQHJNOYJOOOC-UHFFFAOYSA-N
XLogP9.35
TPSA182.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.23
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride with MolForge

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Related Compounds

tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane
CID 142944501
tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 59260784
tert-butyl 4-[5-cyano-2-(3,5-dichloroanilino)phenyl]sulfonylpiperazine-1-carboxylate;ethane
CID 142219070
4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride
CID 142764853
tert-butyl 4-[4-cyano-2-(3,5-dichloro-N-methylanilino)phenyl]sulfonylpiperazine-1-carboxylate
CID 90995513
4-(3,5-dichlorophenoxy)-3-[4-(3-methoxypropyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 66974908
4-(3,5-dichlorophenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 59260923
1-[5-bromo-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazine
CID 59260730
4-(3,5-dichloro-N-methylanilino)-3-piperazin-1-ylsulfonylbenzonitrile;ethane
CID 142219128
4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 161012862
[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate
CID 68808251
(2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 59208284

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride?
The IUPAC name of tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride (CID 158770344) is tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride.
What is the SMILES notation for tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride?
The canonical SMILES for tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride is CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2cc(C#N)ccc2Oc2cc(Cl)cc(Cl)c2)CC1.Cl.N#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCCNCC2)c1.
What is the InChIKey of tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride?
The InChIKey is PZJQHJNOYJOOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O5S.C18H17Cl2N3O3S.ClH/c1-23(2,3)33-22(29)27-7-4-8-28(10-9-27)34(30,31)21-11-16(15-26)5-6-20(21)32-19-13-17(24)12-18(25)14-19;19-14-9-15(20)11-16(10-14)26-17-3-2-13(12-21)8-18(17)27(24,25)23-6-1-4-22-5-7-23;/h5-6,11-14H,4,7-10H2,1-3H3;2-3,8-11,22H,1,4-7H2;1H.
What are the key properties of tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride?
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride has a molecular weight of 989.23 g/mol, XLogP of 9.35, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride is sourced from PubChem (CID 158770344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).