4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)sulfonylmethyl]aniline

C22H25NO2S — CID 161377297

IUPAC4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)sulfonylmethyl]aniline
SMILESCc1cc(S(=O)(=O)Cc2ccc(N)cc2)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C22H25NO2S/c1-14(2)18-8-5-15(3)22-20(12-18)16(4)11-21(22)26(24,25)13-17-6-9-19(23)10-7-17/h5-12,14H,13,23H2,1-4H3
InChIKeyVRFWQKMBLLDZAF-UHFFFAOYSA-N
MW367.51 g/mol
LogP5.09
Rot. Bonds4

About 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)sulfonylmethyl]aniline

4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)sulfonylmethyl]aniline (PubChem CID 161377297) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)sulfonylmethyl]aniline
PubChem CID161377297
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Name4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)sulfonylmethyl]aniline
SMILESCc1cc(S(=O)(=O)Cc2ccc(N)cc2)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C22H25NO2S/c1-14(2)18-8-5-15(3)22-20(12-18)16(4)11-21(22)26(24,25)13-17-6-9-19(23)10-7-17/h5-12,14H,13,23H2,1-4H3
InChIKeyVRFWQKMBLLDZAF-UHFFFAOYSA-N
XLogP5.09
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline
CID 81193314
4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile
CID 102111796
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
4-[(4-aminophenyl)sulfonylmethyl]aniline
CID 571742
1-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propan-1-one
CID 12822785
3-[(4-methoxyphenyl)methyl]-1,4-dimethyl-7-propan-2-ylazulene
CID 102277012
1-methyl-3-(4-methylphenyl)sulfonyl-7-propan-2-ylazulene-4-carbaldehyde
CID 177387352
molecular hydrogen;(4-propan-2-ylphenyl)methanesulfonamide
CID 142616935
ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene
CID 176666270
1,4-dimethyl-6-propan-2-ylazulene
CID 19861187
3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile
CID 81190191
(4-propan-2-ylphenyl)methanesulfonyl chloride
CID 16776213

Frequently Asked Questions

What is the IUPAC name of 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)sulfonylmethyl]aniline?
The IUPAC name of 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)sulfonylmethyl]aniline (CID 161377297) is 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)sulfonylmethyl]aniline.
What is the SMILES notation for 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)sulfonylmethyl]aniline?
The canonical SMILES for 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)sulfonylmethyl]aniline is Cc1cc(S(=O)(=O)Cc2ccc(N)cc2)c2c(C)ccc(C(C)C)cc1-2.
What is the InChIKey of 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)sulfonylmethyl]aniline?
The InChIKey is VRFWQKMBLLDZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-14(2)18-8-5-15(3)22-20(12-18)16(4)11-21(22)26(24,25)13-17-6-9-19(23)10-7-17/h5-12,14H,13,23H2,1-4H3.
What are the key properties of 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)sulfonylmethyl]aniline?
4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)sulfonylmethyl]aniline has a molecular weight of 367.51 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)sulfonylmethyl]aniline is sourced from PubChem (CID 161377297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).