S9947

C29H27N3O3 — CID 656730

IUPACbenzyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
SMILESC1=CC=C(C=C1)COC(=O)NCC2=CC=CC=C2C3=CC=CC=C3C(=O)NCCC4=CC=CC=N4
InChIInChI=1S/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34)
InChIKeyFLOLVFLAXFXKBU-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.80
Rot. Bonds10

About S9947

S9947 (PubChem CID 656730) has the molecular formula C29H27N3O3 and a molecular weight of 465.50 g/mol. Its IUPAC name is benzyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound NameS9947
PubChem CID656730
Molecular FormulaC29H27N3O3
Molecular Weight465.50 g/mol
Exact Mass465.21
IUPAC Namebenzyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
SMILESC1=CC=C(C=C1)COC(=O)NCC2=CC=CC=C2C3=CC=CC=C3C(=O)NCCC4=CC=CC=N4
InChIInChI=1S/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34)
InChIKeyFLOLVFLAXFXKBU-UHFFFAOYSA-N
XLogP4.80
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity651

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Entinostat
CID 4261
Netarsudil
CID 66599893
Sovesudil
CID 68245749
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 71283262
Ave-0118
CID 9811357
Methyl 3-[({2'-(Aminomethyl)-5'-[(3-Fluoropyridin-4-Yl)carbamoyl]biphenyl-3-Yl}carbonyl)amino]-4-Fluorobenzoate
CID 71505859
Netarsudil dihydrochloride
CID 66599892
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
CID 70833120
Ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115401
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 71282961
Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 71506022
Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 71529762

Frequently Asked Questions

What is the IUPAC name of S9947?
The IUPAC name of S9947 (CID 656730) is benzyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for S9947?
The canonical SMILES for S9947 is C1=CC=C(C=C1)COC(=O)NCC2=CC=CC=C2C3=CC=CC=C3C(=O)NCCC4=CC=CC=N4.
What is the InChIKey of S9947?
The InChIKey is FLOLVFLAXFXKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34).
What are the key properties of S9947?
S9947 has a molecular weight of 465.50 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S9947 is sourced from PubChem (CID 656730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).