N-[3-(benzylamino)-2-hydroxypropyl]sulfamate

C10H15N2O4S- — CID 171979162

IUPACN-[3-(benzylamino)-2-hydroxypropyl]sulfamate
SMILESO=S(=O)([O-])NCC(O)CNCc1ccccc1
InChIInChI=1S/C10H16N2O4S/c13-10(8-12-17(14,15)16)7-11-6-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2,(H,14,15,16)/p-1
InChIKeySZJHJEPILXXORP-UHFFFAOYSA-M
MW259.31 g/mol
LogP-0.81
Rot. Bonds7

About N-[3-(benzylamino)-2-hydroxypropyl]sulfamate

N-[3-(benzylamino)-2-hydroxypropyl]sulfamate (PubChem CID 171979162) has the molecular formula C10H15N2O4S- and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[3-(benzylamino)-2-hydroxypropyl]sulfamate.

Molecular Properties

Compound NameN-[3-(benzylamino)-2-hydroxypropyl]sulfamate
PubChem CID171979162
Molecular FormulaC10H15N2O4S-
Molecular Weight259.31 g/mol
Exact Mass259.08
IUPAC NameN-[3-(benzylamino)-2-hydroxypropyl]sulfamate
SMILESO=S(=O)([O-])NCC(O)CNCc1ccccc1
InChIInChI=1S/C10H16N2O4S/c13-10(8-12-17(14,15)16)7-11-6-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2,(H,14,15,16)/p-1
InChIKeySZJHJEPILXXORP-UHFFFAOYSA-M
XLogP-0.81
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylsulfonylphenyl)methylamino]-3-phenylpropan-2-ol
CID 23060817
sodium N-benzylsulfamate
CID 23702294
4-amino-1-(benzylamino)butan-2-ol
CID 112511959
(2R)-1-[[1-(4-aminophenyl)sulfonyl-2-methylpropyl]amino]-3-(benzylamino)propan-2-ol
CID 56995576
(2S)-1-(benzylamino)propan-2-ol
CID 964914
(2S)-1-(benzylamino)-3-phenylmethoxypropan-2-ol
CID 10707267
1-[3-(benzylamino)-2-hydroxypropyl]pyrrolidin-2-one
CID 10957051
2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol
CID 76673609
1-(benzylamino)-3-[3-[3-(benzylamino)-2-hydroxypropoxy]-2,2-dimethylpropoxy]propan-2-ol
CID 42614671
1-(benzylamino)-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 60633001
(2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol
CID 131850472
1-(benzylamino)decan-2-ol
CID 42614665

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylamino)-2-hydroxypropyl]sulfamate?
The IUPAC name of N-[3-(benzylamino)-2-hydroxypropyl]sulfamate (CID 171979162) is N-[3-(benzylamino)-2-hydroxypropyl]sulfamate.
What is the SMILES notation for N-[3-(benzylamino)-2-hydroxypropyl]sulfamate?
The canonical SMILES for N-[3-(benzylamino)-2-hydroxypropyl]sulfamate is O=S(=O)([O-])NCC(O)CNCc1ccccc1.
What is the InChIKey of N-[3-(benzylamino)-2-hydroxypropyl]sulfamate?
The InChIKey is SZJHJEPILXXORP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N2O4S/c13-10(8-12-17(14,15)16)7-11-6-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2,(H,14,15,16)/p-1.
What are the key properties of N-[3-(benzylamino)-2-hydroxypropyl]sulfamate?
N-[3-(benzylamino)-2-hydroxypropyl]sulfamate has a molecular weight of 259.31 g/mol, XLogP of -0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylamino)-2-hydroxypropyl]sulfamate is sourced from PubChem (CID 171979162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).