N-[2-[4-[(benzylcarbamoylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide

C27H30ClN5O4S — CID 53307824

IUPACN-[2-[4-[(benzylcarbamoylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CNC(=O)NCc3ccccc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C27H30ClN5O4S/c1-38(36,37)23-15-24(32-26(34)21-8-5-9-22(28)14-21)25(29-18-23)33-12-10-20(11-13-33)17-31-27(35)30-16-19-6-3-2-4-7-19/h2-9,14-15,18,20H,10-13,16-17H2,1H3,(H,32,34)(H2,30,31,35)
InChIKeyPLMDAXXXAOIDDF-UHFFFAOYSA-N
MW556.09 g/mol
LogP4.11
Rot. Bonds8

About N-[2-[4-[(benzylcarbamoylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide

N-[2-[4-[(benzylcarbamoylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide (PubChem CID 53307824) has the molecular formula C27H30ClN5O4S and a molecular weight of 556.09 g/mol. Its IUPAC name is N-[2-[4-[(benzylcarbamoylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[(benzylcarbamoylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide
PubChem CID53307824
Molecular FormulaC27H30ClN5O4S
Molecular Weight556.09 g/mol
Exact Mass555.17
IUPAC NameN-[2-[4-[(benzylcarbamoylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CNC(=O)NCc3ccccc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C27H30ClN5O4S/c1-38(36,37)23-15-24(32-26(34)21-8-5-9-22(28)14-21)25(29-18-23)33-12-10-20(11-13-33)17-31-27(35)30-16-19-6-3-2-4-7-19/h2-9,14-15,18,20H,10-13,16-17H2,1H3,(H,32,34)(H2,30,31,35)
InChIKeyPLMDAXXXAOIDDF-UHFFFAOYSA-N
XLogP4.11
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.09
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(benzylcarbamoylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?
The IUPAC name of N-[2-[4-[(benzylcarbamoylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide (CID 53307824) is N-[2-[4-[(benzylcarbamoylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide.
What is the SMILES notation for N-[2-[4-[(benzylcarbamoylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?
The canonical SMILES for N-[2-[4-[(benzylcarbamoylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide is CS(=O)(=O)c1cnc(N2CCC(CNC(=O)NCc3ccccc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[2-[4-[(benzylcarbamoylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?
The InChIKey is PLMDAXXXAOIDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4S/c1-38(36,37)23-15-24(32-26(34)21-8-5-9-22(28)14-21)25(29-18-23)33-12-10-20(11-13-33)17-31-27(35)30-16-19-6-3-2-4-7-19/h2-9,14-15,18,20H,10-13,16-17H2,1H3,(H,32,34)(H2,30,31,35).
What are the key properties of N-[2-[4-[(benzylcarbamoylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?
N-[2-[4-[(benzylcarbamoylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide has a molecular weight of 556.09 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(benzylcarbamoylamino)methyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide is sourced from PubChem (CID 53307824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).