3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

C20H26N2O3S — CID 175983628

IUPAC3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCCCCC1CN(c2ccccc2)c2cc(OC)ccc2S(=O)(=O)N1C
InChIInChI=1S/C20H26N2O3S/c1-4-5-9-17-15-22(16-10-7-6-8-11-16)19-14-18(25-3)12-13-20(19)26(23,24)21(17)2/h6-8,10-14,17H,4-5,9,15H2,1-3H3
InChIKeyAPJKJTSATBRZHR-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.03
Rot. Bonds5

About 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 175983628) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID175983628
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCCCCC1CN(c2ccccc2)c2cc(OC)ccc2S(=O)(=O)N1C
InChIInChI=1S/C20H26N2O3S/c1-4-5-9-17-15-22(16-10-7-6-8-11-16)19-14-18(25-3)12-13-20(19)26(23,24)21(17)2/h6-8,10-14,17H,4-5,9,15H2,1-3H3
InChIKeyAPJKJTSATBRZHR-UHFFFAOYSA-N
XLogP4.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 170964138
ethyl 2-[(3-butyl-7-methoxy-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetate
CID 170940799
3-[[(3R)-3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-methoxypropanoic acid
CID 166153124
methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate
CID 174110658
ethyl (Z)-3-[(3-butyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoate
CID 169162437
(2R)-3-[[(3R)-3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-methoxy-2-methylpropanoic acid
CID 166505254
4-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
CID 170192329
3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid
CID 170192718
ethyl (E)-3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)prop-2-enoate
CID 169161993
(3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 171450516
3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
CID 169162039
[3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate
CID 170940915

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 175983628) is 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CCCCC1CN(c2ccccc2)c2cc(OC)ccc2S(=O)(=O)N1C.
What is the InChIKey of 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is APJKJTSATBRZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-4-5-9-17-15-22(16-10-7-6-8-11-16)19-14-18(25-3)12-13-20(19)26(23,24)21(17)2/h6-8,10-14,17H,4-5,9,15H2,1-3H3.
What are the key properties of 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 374.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 175983628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).