N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide

C29H29N3O3S — CID 68928983

IUPACN-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
SMILESNCc1ccc2c(c1)CCC2NC(=O)CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C29H29N3O3S/c30-19-20-10-14-26-24(16-20)12-15-27(26)31-29(33)18-28(22-7-2-1-3-8-22)32-36(34,35)25-13-11-21-6-4-5-9-23(21)17-25/h1-11,13-14,16-17,27-28,32H,12,15,18-19,30H2,(H,31,33)
InChIKeyIUVAFPYJFNTYBE-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.51
Rot. Bonds8

About N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide

N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide (PubChem CID 68928983) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
PubChem CID68928983
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC NameN-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
SMILESNCc1ccc2c(c1)CCC2NC(=O)CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C29H29N3O3S/c30-19-20-10-14-26-24(16-20)12-15-27(26)31-29(33)18-28(22-7-2-1-3-8-22)32-36(34,35)25-13-11-21-6-4-5-9-23(21)17-25/h1-11,13-14,16-17,27-28,32H,12,15,18-19,30H2,(H,31,33)
InChIKeyIUVAFPYJFNTYBE-UHFFFAOYSA-N
XLogP4.51
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide?
The IUPAC name of N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide (CID 68928983) is N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide.
What is the SMILES notation for N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide?
The canonical SMILES for N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide is NCc1ccc2c(c1)CCC2NC(=O)CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide?
The InChIKey is IUVAFPYJFNTYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S/c30-19-20-10-14-26-24(16-20)12-15-27(26)31-29(33)18-28(22-7-2-1-3-8-22)32-36(34,35)25-13-11-21-6-4-5-9-23(21)17-25/h1-11,13-14,16-17,27-28,32H,12,15,18-19,30H2,(H,31,33).
What are the key properties of N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide?
N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide has a molecular weight of 499.64 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide is sourced from PubChem (CID 68928983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).