tert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate

C21H35N3O4S — CID 69411084

IUPACtert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)CCN(c1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1)S(C)(=O)=O
InChIInChI=1S/C21H35N3O4S/c1-17(2)11-12-24(29(6,26)27)19-10-8-7-9-18(19)22-13-15-23(16-14-22)20(25)28-21(3,4)5/h7-10,17H,11-16H2,1-6H3
InChIKeyQYQYDYHAGHRAHI-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.56
Rot. Bonds6

About tert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 69411084) has the molecular formula C21H35N3O4S and a molecular weight of 425.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate
PubChem CID69411084
Molecular FormulaC21H35N3O4S
Molecular Weight425.60 g/mol
Exact Mass425.23
IUPAC Nametert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)CCN(c1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1)S(C)(=O)=O
InChIInChI=1S/C21H35N3O4S/c1-17(2)11-12-24(29(6,26)27)19-10-8-7-9-18(19)22-13-15-23(16-14-22)20(25)28-21(3,4)5/h7-10,17H,11-16H2,1-6H3
InChIKeyQYQYDYHAGHRAHI-UHFFFAOYSA-N
XLogP3.56
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 67625337
tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
CID 21060097
tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate
CID 69410613
N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide
CID 69410718
tert-butyl 4-[2-[2-(methanesulfonamido)-2-methylpropoxy]phenyl]piperazine-1-carboxylate
CID 18436785
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CID 113153244
tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 170883717
tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 142942011
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate
CID 86725376
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate (CID 69411084) is tert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate is CC(C)CCN(c1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1)S(C)(=O)=O.
What is the InChIKey of tert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is QYQYDYHAGHRAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4S/c1-17(2)11-12-24(29(6,26)27)19-10-8-7-9-18(19)22-13-15-23(16-14-22)20(25)28-21(3,4)5/h7-10,17H,11-16H2,1-6H3.
What are the key properties of tert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 425.60 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 69411084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).