3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid

C20H35NO4S2 — CID 59545381

IUPAC3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1ccc(NCCCS(=O)O)cc1
InChIInChI=1S/C20H35NO4S2/c1-20(2,3)27(24,25)17-8-6-4-5-7-10-18-11-13-19(14-12-18)21-15-9-16-26(22)23/h11-14,21H,4-10,15-17H2,1-3H3,(H,22,23)
InChIKeyQYBZVRBWBOUIOF-UHFFFAOYSA-N
MW417.64 g/mol
LogP4.42
Rot. Bonds13

About 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid

3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid (PubChem CID 59545381) has the molecular formula C20H35NO4S2 and a molecular weight of 417.64 g/mol. Its IUPAC name is 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid
PubChem CID59545381
Molecular FormulaC20H35NO4S2
Molecular Weight417.64 g/mol
Exact Mass417.20
IUPAC Name3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1ccc(NCCCS(=O)O)cc1
InChIInChI=1S/C20H35NO4S2/c1-20(2,3)27(24,25)17-8-6-4-5-7-10-18-11-13-19(14-12-18)21-15-9-16-26(22)23/h11-14,21H,4-10,15-17H2,1-3H3,(H,22,23)
InChIKeyQYBZVRBWBOUIOF-UHFFFAOYSA-N
XLogP4.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.64
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylanilino)butane-1-sulfinic acid
CID 143223899
4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene
CID 159702488
4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene
CID 159594806
4-(10-phenyldecylamino)benzoic acid
CID 13079660
N-[4-(4-butylanilino)butyl]-2-methylpropane-2-sulfonamide
CID 70938800
1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine
CID 59545904
4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene
CID 59546163
1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene
CID 159161335
4-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxane
CID 158454649
(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 59546095
4-tert-butyl-N-(4-phenylbutyl)aniline
CID 114333099
2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride
CID 88507571

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid?
The IUPAC name of 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid (CID 59545381) is 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid.
What is the SMILES notation for 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid?
The canonical SMILES for 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid is CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(NCCCS(=O)O)cc1.
What is the InChIKey of 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid?
The InChIKey is QYBZVRBWBOUIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4S2/c1-20(2,3)27(24,25)17-8-6-4-5-7-10-18-11-13-19(14-12-18)21-15-9-16-26(22)23/h11-14,21H,4-10,15-17H2,1-3H3,(H,22,23).
What are the key properties of 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid?
3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid has a molecular weight of 417.64 g/mol, XLogP of 4.42, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid is sourced from PubChem (CID 59545381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).