N-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide

C14H22N2O4S — CID 10591372

IUPACN-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)OC(CNCCCO)CC2
InChIInChI=1S/C14H22N2O4S/c1-21(18,19)16-12-5-3-11-4-6-13(20-14(11)9-12)10-15-7-2-8-17/h3,5,9,13,15-17H,2,4,6-8,10H2,1H3
InChIKeyFONSKAIHCFLVMC-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.72
Rot. Bonds7

About N-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide

N-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide (PubChem CID 10591372) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide
PubChem CID10591372
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC NameN-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)OC(CNCCCO)CC2
InChIInChI=1S/C14H22N2O4S/c1-21(18,19)16-12-5-3-11-4-6-13(20-14(11)9-12)10-15-7-2-8-17/h3,5,9,13,15-17H,2,4,6-8,10H2,1H3
InChIKeyFONSKAIHCFLVMC-UHFFFAOYSA-N
XLogP0.72
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 10573685
2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol
CID 58869142
N-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol
CID 157344058
ethene;2-(ethylaminomethyl)-3,4-dihydro-2H-chromen-7-amine;propan-1-ol
CID 142228186
N-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide
CID 18923906
2-[[3-(3-amino-2-methylphenoxy)propylamino]methyl]-3,4-dihydro-2H-chromen-7-ol
CID 10783507
2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide
CID 66917439
N-[2-[(1-phenylethylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]naphthalene-1-sulfonamide
CID 20637401
N-[2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-chromen-7-yl]benzenesulfonamide
CID 154453764
9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one
CID 143619575
N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide
CID 106336807
(2R)-2-[(benzylamino)methyl]-3,4-dihydro-2H-chromen-7-ol
CID 10378389

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide?
The IUPAC name of N-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide (CID 10591372) is N-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide?
The canonical SMILES for N-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)OC(CNCCCO)CC2.
What is the InChIKey of N-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide?
The InChIKey is FONSKAIHCFLVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-21(18,19)16-12-5-3-11-4-6-13(20-14(11)9-12)10-15-7-2-8-17/h3,5,9,13,15-17H,2,4,6-8,10H2,1H3.
What are the key properties of N-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide?
N-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide is sourced from PubChem (CID 10591372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).