2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline

C15H20ClNO3S — CID 81200757

IUPAC2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)C2CCOC3(CCCC3)C2)cc1Cl
InChIInChI=1S/C15H20ClNO3S/c16-13-9-11(3-4-14(13)17)21(18,19)12-5-8-20-15(10-12)6-1-2-7-15/h3-4,9,12H,1-2,5-8,10,17H2
InChIKeyABXHMHVDPYJNMO-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.19
Rot. Bonds2

About 2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline

2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline (PubChem CID 81200757) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
PubChem CID81200757
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)C2CCOC3(CCCC3)C2)cc1Cl
InChIInChI=1S/C15H20ClNO3S/c16-13-9-11(3-4-14(13)17)21(18,19)12-5-8-20-15(10-12)6-1-2-7-15/h3-4,9,12H,1-2,5-8,10,17H2
InChIKeyABXHMHVDPYJNMO-UHFFFAOYSA-N
XLogP3.19
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 81192196
2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 81192550
2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline
CID 81200947
(4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 116581898
4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 81191909
3-chloro-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79905780
(3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 103215917
4-amino-3-chloro-N-(4,4-dimethylcyclohexyl)benzenesulfonamide
CID 115330142
2-fluoro-4-(oxan-3-ylsulfonyl)aniline
CID 107138203
4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline
CID 114247052
5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline
CID 81174592
2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline
CID 81200951

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline?
The IUPAC name of 2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline (CID 81200757) is 2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline.
What is the SMILES notation for 2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline?
The canonical SMILES for 2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline is Nc1ccc(S(=O)(=O)C2CCOC3(CCCC3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline?
The InChIKey is ABXHMHVDPYJNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c16-13-9-11(3-4-14(13)17)21(18,19)12-5-8-20-15(10-12)6-1-2-7-15/h3-4,9,12H,1-2,5-8,10,17H2.
What are the key properties of 2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline?
2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline has a molecular weight of 329.85 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline is sourced from PubChem (CID 81200757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).