tert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate

C23H31N3O3S — CID 156739186

IUPACtert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate
SMILESCc1cc(C)cc(S(=O)Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C23H31N3O3S/c1-17-14-18(2)16-19(15-17)30(28)24-20-8-6-7-9-21(20)25-10-12-26(13-11-25)22(27)29-23(3,4)5/h6-9,14-16,24H,10-13H2,1-5H3
InChIKeyMSGQVSMSPJTVQL-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.50
Rot. Bonds4

About tert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate (PubChem CID 156739186) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate
PubChem CID156739186
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Nametert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate
SMILESCc1cc(C)cc(S(=O)Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C23H31N3O3S/c1-17-14-18(2)16-19(15-17)30(28)24-20-8-6-7-9-21(20)25-10-12-26(13-11-25)22(27)29-23(3,4)5/h6-9,14-16,24H,10-13H2,1-5H3
InChIKeyMSGQVSMSPJTVQL-UHFFFAOYSA-N
XLogP4.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 69410613
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tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53238819
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
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CID 142156540
tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53239043
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate (CID 156739186) is tert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate is Cc1cc(C)cc(S(=O)Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate?
The InChIKey is MSGQVSMSPJTVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-17-14-18(2)16-19(15-17)30(28)24-20-8-6-7-9-21(20)25-10-12-26(13-11-25)22(27)29-23(3,4)5/h6-9,14-16,24H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate has a molecular weight of 429.59 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 156739186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).