N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene;hydrochloride

C29H30ClN3O3S — CID 87626384

IUPACN-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene;hydrochloride
SMILESCl.NCc1ccc2c(c1)CCC2NC(=O)CC(N=S(=O)=O)c1ccccc1.c1ccc2ccccc2c1
InChIInChI=1S/C19H21N3O3S.C10H8.ClH/c20-12-13-6-8-16-15(10-13)7-9-17(16)21-19(23)11-18(22-26(24)25)14-4-2-1-3-5-14;1-2-6-10-8-4-3-7-9(10)5-1;/h1-6,8,10,17-18H,7,9,11-12,20H2,(H,21,23);1-8H;1H
InChIKeyRGFVLHCWSPQJTE-UHFFFAOYSA-N
MW536.10 g/mol
LogP5.70
Rot. Bonds6

About N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene;hydrochloride

N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene;hydrochloride (PubChem CID 87626384) has the molecular formula C29H30ClN3O3S and a molecular weight of 536.10 g/mol. Its IUPAC name is N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene;hydrochloride.

Molecular Properties

Compound NameN-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene;hydrochloride
PubChem CID87626384
Molecular FormulaC29H30ClN3O3S
Molecular Weight536.10 g/mol
Exact Mass535.17
IUPAC NameN-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene;hydrochloride
SMILESCl.NCc1ccc2c(c1)CCC2NC(=O)CC(N=S(=O)=O)c1ccccc1.c1ccc2ccccc2c1
InChIInChI=1S/C19H21N3O3S.C10H8.ClH/c20-12-13-6-8-16-15(10-13)7-9-17(16)21-19(23)11-18(22-26(24)25)14-4-2-1-3-5-14;1-2-6-10-8-4-3-7-9(10)5-1;/h1-6,8,10,17-18H,7,9,11-12,20H2,(H,21,23);1-8H;1H
InChIKeyRGFVLHCWSPQJTE-UHFFFAOYSA-N
XLogP5.70
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.10
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 68928983
N-[7-[[methyl(propan-2-yl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene
CID 87626987
N-[7-[[tert-butyl(methyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene
CID 87626866
naphthalene;3-phenyl-N-[8-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-(sulfonylamino)propanamide;hydrochloride
CID 87625732
naphthalene;3-phenyl-N-[8-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-(sulfonylamino)propanamide
CID 87627362
4-naphthalen-2-ylsulfonyl-3-phenyl-N-[5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]butanamide
CID 73032171
5-(2,3-dihydro-1H-inden-1-ylamino)-3-methyl-5-oxopentanoic acid
CID 55155027
3-amino-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 119948742
N-(5-cyano-2,3-dihydro-1H-inden-1-yl)-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 68926906
2-amino-N-(5-methyl-2,3-dihydro-1H-inden-1-yl)acetamide;hydrochloride
CID 119302154
N-[5-(nitrosomethyl)-2,3-dihydro-1H-inden-1-yl]propanamide
CID 91202520
7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine
CID 91099749

Frequently Asked Questions

What is the IUPAC name of N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene;hydrochloride?
The IUPAC name of N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene;hydrochloride (CID 87626384) is N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene;hydrochloride.
What is the SMILES notation for N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene;hydrochloride?
The canonical SMILES for N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene;hydrochloride is Cl.NCc1ccc2c(c1)CCC2NC(=O)CC(N=S(=O)=O)c1ccccc1.c1ccc2ccccc2c1.
What is the InChIKey of N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene;hydrochloride?
The InChIKey is RGFVLHCWSPQJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S.C10H8.ClH/c20-12-13-6-8-16-15(10-13)7-9-17(16)21-19(23)11-18(22-26(24)25)14-4-2-1-3-5-14;1-2-6-10-8-4-3-7-9(10)5-1;/h1-6,8,10,17-18H,7,9,11-12,20H2,(H,21,23);1-8H;1H.
What are the key properties of N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene;hydrochloride?
N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene;hydrochloride has a molecular weight of 536.10 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-(sulfonylamino)propanamide;naphthalene;hydrochloride is sourced from PubChem (CID 87626384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).