methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate

C18H27N3O6S — CID 39333172

IUPACmethyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)C(C)C
InChIInChI=1S/C18H27N3O6S/c1-13(2)16(17(22)27-4)19-18(23)20-9-11-21(12-10-20)28(24,25)15-7-5-14(26-3)6-8-15/h5-8,13,16H,9-12H2,1-4H3,(H,19,23)/t16-/m0/s1
InChIKeyNMEPZPUENCHQFW-INIZCTEOSA-N
MW413.50 g/mol
LogP0.91
Rot. Bonds6

About methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate (PubChem CID 39333172) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate
PubChem CID39333172
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Namemethyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)C(C)C
InChIInChI=1S/C18H27N3O6S/c1-13(2)16(17(22)27-4)19-18(23)20-9-11-21(12-10-20)28(24,25)15-7-5-14(26-3)6-8-15/h5-8,13,16H,9-12H2,1-4H3,(H,19,23)/t16-/m0/s1
InChIKeyNMEPZPUENCHQFW-INIZCTEOSA-N
XLogP0.91
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate
CID 74661727
4-(4-methoxyphenyl)sulfonyl-N-[(1R)-1-pyridin-4-ylethyl]piperazine-1-carboxamide
CID 33433764
(2R)-2-amino-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 119265572
N-(4-methoxyphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6470039
N-propan-2-yl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxamide
CID 110811202
4-(4-methoxyphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 110637834
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 42934746
N-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6468041
N-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 4270018
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9496484
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17191308
(2S)-2-amino-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119678714

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate (CID 39333172) is methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate?
The InChIKey is NMEPZPUENCHQFW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-13(2)16(17(22)27-4)19-18(23)20-9-11-21(12-10-20)28(24,25)15-7-5-14(26-3)6-8-15/h5-8,13,16H,9-12H2,1-4H3,(H,19,23)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate has a molecular weight of 413.50 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 39333172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).