4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline

C19H21NO4S — CID 171467877

IUPAC4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESCc1ccc(S(=O)(=O)c2ccc(N(CC3CO3)CC3CO3)cc2)cc1
InChIInChI=1S/C19H21NO4S/c1-14-2-6-18(7-3-14)25(21,22)19-8-4-15(5-9-19)20(10-16-12-23-16)11-17-13-24-17/h2-9,16-17H,10-13H2,1H3
InChIKeyFCXXVXMMBGJNID-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.43
Rot. Bonds7

About 4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline

4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline (PubChem CID 171467877) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline
PubChem CID171467877
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESCc1ccc(S(=O)(=O)c2ccc(N(CC3CO3)CC3CO3)cc2)cc1
InChIInChI=1S/C19H21NO4S/c1-14-2-6-18(7-3-14)25(21,22)19-8-4-15(5-9-19)20(10-16-12-23-16)11-17-13-24-17/h2-9,16-17H,10-13H2,1H3
InChIKeyFCXXVXMMBGJNID-UHFFFAOYSA-N
XLogP2.43
TPSA62.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 51673993
4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline
CID 91826920
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
4-[[4-[bis[[(2S)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N-[[(2R)-oxiran-2-yl]methyl]-N-[[(2S)-oxiran-2-yl]methyl]aniline
CID 91826921
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol
CID 122197608
2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane
CID 19349206
4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide
CID 10398836
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline (CID 171467877) is 4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline is Cc1ccc(S(=O)(=O)c2ccc(N(CC3CO3)CC3CO3)cc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is FCXXVXMMBGJNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-2-6-18(7-3-14)25(21,22)19-8-4-15(5-9-19)20(10-16-12-23-16)11-17-13-24-17/h2-9,16-17H,10-13H2,1H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline?
4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 359.45 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-N,N-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 171467877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).