tert-butyl-[[1-[5-(2-chloro-3-fluorosulfonylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamic acid

C22H28ClFN4O4S2 — CID 174232612

IUPACtert-butyl-[[1-[5-(2-chloro-3-fluorosulfonylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamic acid
SMILESCC1(CN(C(=O)O)C(C)(C)C)CCN(c2cnc(Sc3cccc(S(=O)(=O)F)c3Cl)cn2)CC1
InChIInChI=1S/C22H28ClFN4O4S2/c1-21(2,3)28(20(29)30)14-22(4)8-10-27(11-9-22)17-12-26-18(13-25-17)33-15-6-5-7-16(19(15)23)34(24,31)32/h5-7,12-13H,8-11,14H2,1-4H3,(H,29,30)
InChIKeyXJAVGTHKYGUIAH-UHFFFAOYSA-N
MW531.08 g/mol
LogP5.32
Rot. Bonds6

About tert-butyl-[[1-[5-(2-chloro-3-fluorosulfonylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamic acid

tert-butyl-[[1-[5-(2-chloro-3-fluorosulfonylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamic acid (PubChem CID 174232612) has the molecular formula C22H28ClFN4O4S2 and a molecular weight of 531.08 g/mol. Its IUPAC name is tert-butyl-[[1-[5-(2-chloro-3-fluorosulfonylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[1-[5-(2-chloro-3-fluorosulfonylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamic acid
PubChem CID174232612
Molecular FormulaC22H28ClFN4O4S2
Molecular Weight531.08 g/mol
Exact Mass530.12
IUPAC Nametert-butyl-[[1-[5-(2-chloro-3-fluorosulfonylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamic acid
SMILESCC1(CN(C(=O)O)C(C)(C)C)CCN(c2cnc(Sc3cccc(S(=O)(=O)F)c3Cl)cn2)CC1
InChIInChI=1S/C22H28ClFN4O4S2/c1-21(2,3)28(20(29)30)14-22(4)8-10-27(11-9-22)17-12-26-18(13-25-17)33-15-6-5-7-16(19(15)23)34(24,31)32/h5-7,12-13H,8-11,14H2,1-4H3,(H,29,30)
InChIKeyXJAVGTHKYGUIAH-UHFFFAOYSA-N
XLogP5.32
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.08
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[5-(2-chloro-3-methylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methanamine
CID 174250435
methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
CID 166465061
N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide
CID 171778221
[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
CID 174232624
tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 166465072
3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide
CID 174367616
tert-butyl N-[[1-[5-[2-chloro-3-[[2-(2-oxopiperazin-1-yl)acetyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 167464982
3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride
CID 174367650
1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-cyclopropylsulfonylurea
CID 170089651
N-[3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrimidine-2-carboxamide
CID 166932794
2-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-1-(2-hydroxyphenyl)ethanone
CID 165035812
2-(4,4-dimethylpiperidin-1-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine
CID 135194206

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[5-(2-chloro-3-fluorosulfonylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[1-[5-(2-chloro-3-fluorosulfonylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamic acid (CID 174232612) is tert-butyl-[[1-[5-(2-chloro-3-fluorosulfonylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[1-[5-(2-chloro-3-fluorosulfonylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[1-[5-(2-chloro-3-fluorosulfonylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamic acid is CC1(CN(C(=O)O)C(C)(C)C)CCN(c2cnc(Sc3cccc(S(=O)(=O)F)c3Cl)cn2)CC1.
What is the InChIKey of tert-butyl-[[1-[5-(2-chloro-3-fluorosulfonylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamic acid?
The InChIKey is XJAVGTHKYGUIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O4S2/c1-21(2,3)28(20(29)30)14-22(4)8-10-27(11-9-22)17-12-26-18(13-25-17)33-15-6-5-7-16(19(15)23)34(24,31)32/h5-7,12-13H,8-11,14H2,1-4H3,(H,29,30).
What are the key properties of tert-butyl-[[1-[5-(2-chloro-3-fluorosulfonylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamic acid?
tert-butyl-[[1-[5-(2-chloro-3-fluorosulfonylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamic acid has a molecular weight of 531.08 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-[5-(2-chloro-3-fluorosulfonylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamic acid is sourced from PubChem (CID 174232612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).