N-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide

C17H28N2O4S — CID 58218228

IUPACN-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide
SMILESCC(C)(COCCCN)NS(=O)(=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C17H28N2O4S/c1-17(2,13-22-10-4-9-18)19-24(20,21)16-6-3-5-15(11-16)23-12-14-7-8-14/h3,5-6,11,14,19H,4,7-10,12-13,18H2,1-2H3
InChIKeyDCCBTHWVKWRZLL-UHFFFAOYSA-N
MW356.49 g/mol
LogP1.90
Rot. Bonds11

About N-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide

N-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide (PubChem CID 58218228) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide
PubChem CID58218228
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC NameN-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide
SMILESCC(C)(COCCCN)NS(=O)(=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C17H28N2O4S/c1-17(2,13-22-10-4-9-18)19-24(20,21)16-6-3-5-15(11-16)23-12-14-7-8-14/h3,5-6,11,14,19H,4,7-10,12-13,18H2,1-2H3
InChIKeyDCCBTHWVKWRZLL-UHFFFAOYSA-N
XLogP1.90
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide?
The IUPAC name of N-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide (CID 58218228) is N-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide.
What is the SMILES notation for N-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide?
The canonical SMILES for N-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide is CC(C)(COCCCN)NS(=O)(=O)c1cccc(OCC2CC2)c1.
What is the InChIKey of N-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide?
The InChIKey is DCCBTHWVKWRZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-17(2,13-22-10-4-9-18)19-24(20,21)16-6-3-5-15(11-16)23-12-14-7-8-14/h3,5-6,11,14,19H,4,7-10,12-13,18H2,1-2H3.
What are the key properties of N-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide?
N-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide has a molecular weight of 356.49 g/mol, XLogP of 1.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide is sourced from PubChem (CID 58218228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).