N-[3-[ethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-hydroxypropyl]sulfamate

C15H25N2O7S- — CID 171979608

IUPACN-[3-[ethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-hydroxypropyl]sulfamate
SMILESCCN(CC(O)CNS(=O)(=O)[O-])CC(O)COc1ccc(OC)cc1
InChIInChI=1S/C15H26N2O7S/c1-3-17(9-12(18)8-16-25(20,21)22)10-13(19)11-24-15-6-4-14(23-2)5-7-15/h4-7,12-13,16,18-19H,3,8-11H2,1-2H3,(H,20,21,22)/p-1
InChIKeyJYDOBVUDFIBQAA-UHFFFAOYSA-M
MW377.44 g/mol
LogP-0.83
Rot. Bonds12

About N-[3-[ethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-hydroxypropyl]sulfamate

N-[3-[ethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-hydroxypropyl]sulfamate (PubChem CID 171979608) has the molecular formula C15H25N2O7S- and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[3-[ethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-hydroxypropyl]sulfamate.

Molecular Properties

Compound NameN-[3-[ethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-hydroxypropyl]sulfamate
PubChem CID171979608
Molecular FormulaC15H25N2O7S-
Molecular Weight377.44 g/mol
Exact Mass377.14
IUPAC NameN-[3-[ethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-hydroxypropyl]sulfamate
SMILESCCN(CC(O)CNS(=O)(=O)[O-])CC(O)COc1ccc(OC)cc1
InChIInChI=1S/C15H26N2O7S/c1-3-17(9-12(18)8-16-25(20,21)22)10-13(19)11-24-15-6-4-14(23-2)5-7-15/h4-7,12-13,16,18-19H,3,8-11H2,1-2H3,(H,20,21,22)/p-1
InChIKeyJYDOBVUDFIBQAA-UHFFFAOYSA-M
XLogP-0.83
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]benzenesulfonamide
CID 6930429
(2R)-1-(4-bromophenoxy)-3-(diethylamino)propan-2-ol
CID 26961688
1-(4-tert-butylphenoxy)-3-(diethylamino)propan-2-ol
CID 2843556
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]methanesulfonamide
CID 60909902
N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiophene-2-sulfonamide
CID 6930511
1-(4-aminophenoxy)-3-[ethyl(2-ethylbutyl)amino]propan-2-ol
CID 43587427
1-(diethylamino)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 18807375
1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717288
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93160592
1-(4-methoxyphenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635112
1-(diethylamino)-3-naphthalen-2-yloxypropan-2-ol;hydrochloride
CID 2769832

Frequently Asked Questions

What is the IUPAC name of N-[3-[ethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-hydroxypropyl]sulfamate?
The IUPAC name of N-[3-[ethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-hydroxypropyl]sulfamate (CID 171979608) is N-[3-[ethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-hydroxypropyl]sulfamate.
What is the SMILES notation for N-[3-[ethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-hydroxypropyl]sulfamate?
The canonical SMILES for N-[3-[ethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-hydroxypropyl]sulfamate is CCN(CC(O)CNS(=O)(=O)[O-])CC(O)COc1ccc(OC)cc1.
What is the InChIKey of N-[3-[ethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-hydroxypropyl]sulfamate?
The InChIKey is JYDOBVUDFIBQAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H26N2O7S/c1-3-17(9-12(18)8-16-25(20,21)22)10-13(19)11-24-15-6-4-14(23-2)5-7-15/h4-7,12-13,16,18-19H,3,8-11H2,1-2H3,(H,20,21,22)/p-1.
What are the key properties of N-[3-[ethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-hydroxypropyl]sulfamate?
N-[3-[ethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-hydroxypropyl]sulfamate has a molecular weight of 377.44 g/mol, XLogP of -0.83, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[ethyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-hydroxypropyl]sulfamate is sourced from PubChem (CID 171979608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).