3-chloro-N-[2-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

C29H31ClN4O4S — CID 67341045

IUPAC3-chloro-N-[2-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)N[C@H]3CCc4ccccc43)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C29H31ClN4O4S/c1-39(37,38)23-17-26(33-29(36)21-6-4-7-22(30)16-21)28(31-18-23)34-13-11-19(12-14-34)15-27(35)32-25-10-9-20-5-2-3-8-24(20)25/h2-8,16-19,25H,9-15H2,1H3,(H,32,35)(H,33,36)/t25-/m0/s1
InChIKeyRODKZOIDVAKARR-VWLOTQADSA-N
MW567.11 g/mol
LogP4.80
Rot. Bonds7

About 3-chloro-N-[2-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

3-chloro-N-[2-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 67341045) has the molecular formula C29H31ClN4O4S and a molecular weight of 567.11 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID67341045
Molecular FormulaC29H31ClN4O4S
Molecular Weight567.11 g/mol
Exact Mass566.18
IUPAC Name3-chloro-N-[2-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)N[C@H]3CCc4ccccc43)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C29H31ClN4O4S/c1-39(37,38)23-17-26(33-29(36)21-6-4-7-22(30)16-21)28(31-18-23)34-13-11-19(12-14-34)15-27(35)32-25-10-9-20-5-2-3-8-24(20)25/h2-8,16-19,25H,9-15H2,1H3,(H,32,35)(H,33,36)/t25-/m0/s1
InChIKeyRODKZOIDVAKARR-VWLOTQADSA-N
XLogP4.80
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.11
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-chloro-N-[2-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 67341045) is 3-chloro-N-[2-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)N[C@H]3CCc4ccccc43)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is RODKZOIDVAKARR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31ClN4O4S/c1-39(37,38)23-17-26(33-29(36)21-6-4-7-22(30)16-21)28(31-18-23)34-13-11-19(12-14-34)15-27(35)32-25-10-9-20-5-2-3-8-24(20)25/h2-8,16-19,25H,9-15H2,1H3,(H,32,35)(H,33,36)/t25-/m0/s1.
What are the key properties of 3-chloro-N-[2-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 567.11 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 67341045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).