4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline

C12H18N2O3S — CID 62987423

IUPAC4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline
SMILESNc1ccc(CS(=O)(=O)N2CCCOCC2)cc1
InChIInChI=1S/C12H18N2O3S/c13-12-4-2-11(3-5-12)10-18(15,16)14-6-1-8-17-9-7-14/h2-5H,1,6-10,13H2
InChIKeyFLBHAVVNASWXJI-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.82
Rot. Bonds3

About 4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline

4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline (PubChem CID 62987423) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline.

Molecular Properties

Compound Name4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline
PubChem CID62987423
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline
SMILESNc1ccc(CS(=O)(=O)N2CCCOCC2)cc1
InChIInChI=1S/C12H18N2O3S/c13-12-4-2-11(3-5-12)10-18(15,16)14-6-1-8-17-9-7-14/h2-5H,1,6-10,13H2
InChIKeyFLBHAVVNASWXJI-UHFFFAOYSA-N
XLogP0.82
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(morpholin-4-ylsulfonylmethyl)aniline
CID 43255619
1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline
CID 161215588
4-[(2,2-dimethylmorpholin-4-yl)sulfonylmethyl]aniline
CID 43592435
4-[(3-ethylmorpholin-4-yl)sulfonylmethyl]aniline
CID 43611643
1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrolidine
CID 168512260
4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline
CID 114407534
[1-[(4-aminophenyl)methylsulfonyl]piperidin-4-yl]methanol
CID 43133135
4-(1,4-oxazepan-4-ylmethyl)aniline
CID 62988786
(4-methylpiperazin-1-yl)-[4-(morpholin-4-ylsulfonylmethyl)phenyl]methanone
CID 46763499
4-(morpholin-4-ylsulfonylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 92646444
2-(4-aminophenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 119690125
4-propylsulfonyl-1,4-oxazepane
CID 62067172

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline?
The IUPAC name of 4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline (CID 62987423) is 4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline.
What is the SMILES notation for 4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline?
The canonical SMILES for 4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline is Nc1ccc(CS(=O)(=O)N2CCCOCC2)cc1.
What is the InChIKey of 4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline?
The InChIKey is FLBHAVVNASWXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c13-12-4-2-11(3-5-12)10-18(15,16)14-6-1-8-17-9-7-14/h2-5H,1,6-10,13H2.
What are the key properties of 4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline?
4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline has a molecular weight of 270.35 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline is sourced from PubChem (CID 62987423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).