1-[(4-methylphenyl)sulfonylmethoxy]ethane-1,2-diamine

C10H16N2O3S — CID 67790048

IUPAC1-[(4-methylphenyl)sulfonylmethoxy]ethane-1,2-diamine
SMILESCc1ccc(S(=O)(=O)COC(N)CN)cc1
InChIInChI=1S/C10H16N2O3S/c1-8-2-4-9(5-3-8)16(13,14)7-15-10(12)6-11/h2-5,10H,6-7,11-12H2,1H3
InChIKeyMDPHNIRZSRYKGH-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.01
Rot. Bonds5

About 1-[(4-methylphenyl)sulfonylmethoxy]ethane-1,2-diamine

1-[(4-methylphenyl)sulfonylmethoxy]ethane-1,2-diamine (PubChem CID 67790048) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-[(4-methylphenyl)sulfonylmethoxy]ethane-1,2-diamine.

Molecular Properties

Compound Name1-[(4-methylphenyl)sulfonylmethoxy]ethane-1,2-diamine
PubChem CID67790048
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name1-[(4-methylphenyl)sulfonylmethoxy]ethane-1,2-diamine
SMILESCc1ccc(S(=O)(=O)COC(N)CN)cc1
InChIInChI=1S/C10H16N2O3S/c1-8-2-4-9(5-3-8)16(13,14)7-15-10(12)6-11/h2-5,10H,6-7,11-12H2,1H3
InChIKeyMDPHNIRZSRYKGH-UHFFFAOYSA-N
XLogP-0.01
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-(4-methylphenyl)sulfonylpropan-2-ol
CID 79022105
(4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate
CID 71469383
2-amino-3-(4-methylphenyl)sulfonylpropane-1-thiol
CID 147314995
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
CID 10993804
3-amino-4-(4-methylphenyl)sulfonylbutan-1-ol
CID 64898402
7-amino-1-(4-methylphenyl)sulfonylheptan-2-ol
CID 118049409
N-(2-aminoethyl)-2-(4-methylphenyl)sulfonylacetamide
CID 64697569
1-(4-methylphenyl)sulfonylhexane-1,6-diamine
CID 18353514
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)sulfonylmethoxy]ethane-1,2-diamine?
The IUPAC name of 1-[(4-methylphenyl)sulfonylmethoxy]ethane-1,2-diamine (CID 67790048) is 1-[(4-methylphenyl)sulfonylmethoxy]ethane-1,2-diamine.
What is the SMILES notation for 1-[(4-methylphenyl)sulfonylmethoxy]ethane-1,2-diamine?
The canonical SMILES for 1-[(4-methylphenyl)sulfonylmethoxy]ethane-1,2-diamine is Cc1ccc(S(=O)(=O)COC(N)CN)cc1.
What is the InChIKey of 1-[(4-methylphenyl)sulfonylmethoxy]ethane-1,2-diamine?
The InChIKey is MDPHNIRZSRYKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-8-2-4-9(5-3-8)16(13,14)7-15-10(12)6-11/h2-5,10H,6-7,11-12H2,1H3.
What are the key properties of 1-[(4-methylphenyl)sulfonylmethoxy]ethane-1,2-diamine?
1-[(4-methylphenyl)sulfonylmethoxy]ethane-1,2-diamine has a molecular weight of 244.32 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)sulfonylmethoxy]ethane-1,2-diamine is sourced from PubChem (CID 67790048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).