1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine

C20H27N3O3S — CID 39626611

IUPAC1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
SMILESCc1cc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)ccc1OC(C)C
InChIInChI=1S/C20H27N3O3S/c1-16(2)26-20-8-7-19(14-17(20)3)27(24,25)23-12-10-22(11-13-23)15-18-6-4-5-9-21-18/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyBIGFQFNHPIPIED-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.68
Rot. Bonds6

About 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine

1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine (PubChem CID 39626611) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
PubChem CID39626611
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
SMILESCc1cc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)ccc1OC(C)C
InChIInChI=1S/C20H27N3O3S/c1-16(2)26-20-8-7-19(14-17(20)3)27(24,25)23-12-10-22(11-13-23)15-18-6-4-5-9-21-18/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyBIGFQFNHPIPIED-UHFFFAOYSA-N
XLogP2.68
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(pyridin-2-ylmethyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 17461841
3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46646959
3-(4-methoxyphenyl)-5-[[4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55689416
(2R)-2-hydroxy-1-[4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 97251654
1-(4-methoxy-3-methylphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 37498592
2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 39616919
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
CID 45366340
3-methyl-4-propoxy-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888154
oxalic acid;N-[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 2901483
1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963163
6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 55520060
1-(2,5-dichlorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 17413023

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine?
The IUPAC name of 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine (CID 39626611) is 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine.
What is the SMILES notation for 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine?
The canonical SMILES for 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine is Cc1cc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)ccc1OC(C)C.
What is the InChIKey of 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine?
The InChIKey is BIGFQFNHPIPIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-16(2)26-20-8-7-19(14-17(20)3)27(24,25)23-12-10-22(11-13-23)15-18-6-4-5-9-21-18/h4-9,14,16H,10-13,15H2,1-3H3.
What are the key properties of 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine?
1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine has a molecular weight of 389.52 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine is sourced from PubChem (CID 39626611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).