N-[1-(benzenesulfonyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine

C18H21NO3S — CID 86790029

IUPACN-[1-(benzenesulfonyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine
SMILESCC(CS(=O)(=O)c1ccccc1)NC1CCOc2ccccc21
InChIInChI=1S/C18H21NO3S/c1-14(13-23(20,21)15-7-3-2-4-8-15)19-17-11-12-22-18-10-6-5-9-16(17)18/h2-10,14,17,19H,11-13H2,1H3
InChIKeyJXAIGLDVRIMLLH-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.96
Rot. Bonds5

About N-[1-(benzenesulfonyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine

N-[1-(benzenesulfonyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine (PubChem CID 86790029) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine
PubChem CID86790029
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-[1-(benzenesulfonyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine
SMILESCC(CS(=O)(=O)c1ccccc1)NC1CCOc2ccccc21
InChIInChI=1S/C18H21NO3S/c1-14(13-23(20,21)15-7-3-2-4-8-15)19-17-11-12-22-18-10-6-5-9-16(17)18/h2-10,14,17,19H,11-13H2,1H3
InChIKeyJXAIGLDVRIMLLH-UHFFFAOYSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of N-[1-(benzenesulfonyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine (CID 86790029) is N-[1-(benzenesulfonyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for N-[1-(benzenesulfonyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for N-[1-(benzenesulfonyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine is CC(CS(=O)(=O)c1ccccc1)NC1CCOc2ccccc21.
What is the InChIKey of N-[1-(benzenesulfonyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is JXAIGLDVRIMLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-14(13-23(20,21)15-7-3-2-4-8-15)19-17-11-12-22-18-10-6-5-9-16(17)18/h2-10,14,17,19H,11-13H2,1H3.
What are the key properties of N-[1-(benzenesulfonyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine?
N-[1-(benzenesulfonyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 331.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 86790029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).