methyl (2R)-2-[[4-(4-bromophenyl)piperidin-1-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoate

C23H30BrN3O4S — CID 18727250

IUPACmethyl (2R)-2-[[4-(4-bromophenyl)piperidin-1-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](C(C)C)N(Cc1cccnc1)S(=O)(=O)N1CCC(c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H30BrN3O4S/c1-17(2)22(23(28)31-3)27(16-18-5-4-12-25-15-18)32(29,30)26-13-10-20(11-14-26)19-6-8-21(24)9-7-19/h4-9,12,15,17,20,22H,10-11,13-14,16H2,1-3H3/t22-/m1/s1
InChIKeyQXFDEAKURRXWIW-JOCHJYFZSA-N
MW524.48 g/mol
LogP3.97
Rot. Bonds8

About methyl (2R)-2-[[4-(4-bromophenyl)piperidin-1-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoate

methyl (2R)-2-[[4-(4-bromophenyl)piperidin-1-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoate (PubChem CID 18727250) has the molecular formula C23H30BrN3O4S and a molecular weight of 524.48 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(4-bromophenyl)piperidin-1-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(4-bromophenyl)piperidin-1-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoate
PubChem CID18727250
Molecular FormulaC23H30BrN3O4S
Molecular Weight524.48 g/mol
Exact Mass523.11
IUPAC Namemethyl (2R)-2-[[4-(4-bromophenyl)piperidin-1-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](C(C)C)N(Cc1cccnc1)S(=O)(=O)N1CCC(c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H30BrN3O4S/c1-17(2)22(23(28)31-3)27(16-18-5-4-12-25-15-18)32(29,30)26-13-10-20(11-14-26)19-6-8-21(24)9-7-19/h4-9,12,15,17,20,22H,10-11,13-14,16H2,1-3H3/t22-/m1/s1
InChIKeyQXFDEAKURRXWIW-JOCHJYFZSA-N
XLogP3.97
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(4-bromophenyl)piperidin-1-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[4-(4-bromophenyl)piperidin-1-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoate (CID 18727250) is methyl (2R)-2-[[4-(4-bromophenyl)piperidin-1-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[4-(4-bromophenyl)piperidin-1-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[4-(4-bromophenyl)piperidin-1-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoate is COC(=O)[C@@H](C(C)C)N(Cc1cccnc1)S(=O)(=O)N1CCC(c2ccc(Br)cc2)CC1.
What is the InChIKey of methyl (2R)-2-[[4-(4-bromophenyl)piperidin-1-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoate?
The InChIKey is QXFDEAKURRXWIW-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H30BrN3O4S/c1-17(2)22(23(28)31-3)27(16-18-5-4-12-25-15-18)32(29,30)26-13-10-20(11-14-26)19-6-8-21(24)9-7-19/h4-9,12,15,17,20,22H,10-11,13-14,16H2,1-3H3/t22-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-(4-bromophenyl)piperidin-1-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoate?
methyl (2R)-2-[[4-(4-bromophenyl)piperidin-1-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoate has a molecular weight of 524.48 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(4-bromophenyl)piperidin-1-yl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoate is sourced from PubChem (CID 18727250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).