N-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide

C28H28N2O3S — CID 20637401

IUPACN-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide
SMILESCC(NCC1CCc2ccc(NS(=O)(=O)c3cccc4ccccc34)cc2O1)c1ccccc1
InChIInChI=1S/C28H28N2O3S/c1-20(21-8-3-2-4-9-21)29-19-25-17-15-23-14-16-24(18-27(23)33-25)30-34(31,32)28-13-7-11-22-10-5-6-12-26(22)28/h2-14,16,18,20,25,29-30H,15,17,19H2,1H3
InChIKeyMPUPRKCXYAKXGG-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.68
Rot. Bonds7

About N-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide

N-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide (PubChem CID 20637401) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide
PubChem CID20637401
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC NameN-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide
SMILESCC(NCC1CCc2ccc(NS(=O)(=O)c3cccc4ccccc34)cc2O1)c1ccccc1
InChIInChI=1S/C28H28N2O3S/c1-20(21-8-3-2-4-9-21)29-19-25-17-15-23-14-16-24(18-27(23)33-25)30-34(31,32)28-13-7-11-22-10-5-6-12-26(22)28/h2-14,16,18,20,25,29-30H,15,17,19H2,1H3
InChIKeyMPUPRKCXYAKXGG-UHFFFAOYSA-N
XLogP5.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide with MolForge

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Related Compounds

(1R)-N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine;hydrochloride
CID 164884131
N-[2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-chromen-7-yl]benzenesulfonamide
CID 154453764
N-phenylnaphthalene-1-sulfonamide
CID 3816137
N-[2-(morpholin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzenesulfonamide
CID 10178364
(1R)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-phenylethanamine
CID 79036025
N-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide
CID 10591372
N-(4-anilinophenyl)naphthalene-1-sulfonamide
CID 86182181
(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine
CID 66392619
(1S)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine
CID 66364892
(1R)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylethanamine
CID 155091223
1-(3-bromophenyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)ethanamine
CID 61003691
N-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-2-hydroxypropanamide
CID 69089058

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide?
The IUPAC name of N-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide (CID 20637401) is N-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide is CC(NCC1CCc2ccc(NS(=O)(=O)c3cccc4ccccc34)cc2O1)c1ccccc1.
What is the InChIKey of N-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide?
The InChIKey is MPUPRKCXYAKXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-20(21-8-3-2-4-9-21)29-19-25-17-15-23-14-16-24(18-27(23)33-25)30-34(31,32)28-13-7-11-22-10-5-6-12-26(22)28/h2-14,16,18,20,25,29-30H,15,17,19H2,1H3.
What are the key properties of N-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide?
N-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide has a molecular weight of 472.61 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide is sourced from PubChem (CID 20637401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).