1-(4-butyl-N-sulfinoanilino)-2-methoxycarbonyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]benzene

C26H36N2O6S — CID 170357338

IUPAC1-(4-butyl-N-sulfinoanilino)-2-methoxycarbonyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]benzene
SMILESCCCCc1ccc(N(c2ccc(NCCCC(=O)OC(C)(C)C)cc2C(=O)OC)S(=O)O)cc1
InChIInChI=1S/C26H36N2O6S/c1-6-7-9-19-11-14-21(15-12-19)28(35(31)32)23-16-13-20(18-22(23)25(30)33-5)27-17-8-10-24(29)34-26(2,3)4/h11-16,18,27H,6-10,17H2,1-5H3,(H,31,32)
InChIKeyHFHWKYKECDVEBQ-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.62
Rot. Bonds12

About 1-(4-butyl-N-sulfinoanilino)-2-methoxycarbonyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]benzene

1-(4-butyl-N-sulfinoanilino)-2-methoxycarbonyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]benzene (PubChem CID 170357338) has the molecular formula C26H36N2O6S and a molecular weight of 504.65 g/mol. Its IUPAC name is 1-(4-butyl-N-sulfinoanilino)-2-methoxycarbonyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]benzene.

Molecular Properties

Compound Name1-(4-butyl-N-sulfinoanilino)-2-methoxycarbonyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]benzene
PubChem CID170357338
Molecular FormulaC26H36N2O6S
Molecular Weight504.65 g/mol
Exact Mass504.23
IUPAC Name1-(4-butyl-N-sulfinoanilino)-2-methoxycarbonyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]benzene
SMILESCCCCc1ccc(N(c2ccc(NCCCC(=O)OC(C)(C)C)cc2C(=O)OC)S(=O)O)cc1
InChIInChI=1S/C26H36N2O6S/c1-6-7-9-19-11-14-21(15-12-19)28(35(31)32)23-16-13-20(18-22(23)25(30)33-5)27-17-8-10-24(29)34-26(2,3)4/h11-16,18,27H,6-10,17H2,1-5H3,(H,31,32)
InChIKeyHFHWKYKECDVEBQ-UHFFFAOYSA-N
XLogP5.62
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate
CID 135375289
methyl 4-(4-hexylanilino)butanoate
CID 142177665
tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
CID 67953675
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950
methyl 3-[4-(butylamino)phenyl]propanoate
CID 71061016
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
1-amino-2-(ethylamino)-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]benzene
CID 68671220
1,4-bis(4-methoxy-N-sulfinoanilino)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]naphthalene
CID 154998237
tert-butyl 2-[(4-butylphenyl)methylamino]acetate
CID 68600111

Frequently Asked Questions

What is the IUPAC name of 1-(4-butyl-N-sulfinoanilino)-2-methoxycarbonyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]benzene?
The IUPAC name of 1-(4-butyl-N-sulfinoanilino)-2-methoxycarbonyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]benzene (CID 170357338) is 1-(4-butyl-N-sulfinoanilino)-2-methoxycarbonyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]benzene.
What is the SMILES notation for 1-(4-butyl-N-sulfinoanilino)-2-methoxycarbonyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]benzene?
The canonical SMILES for 1-(4-butyl-N-sulfinoanilino)-2-methoxycarbonyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]benzene is CCCCc1ccc(N(c2ccc(NCCCC(=O)OC(C)(C)C)cc2C(=O)OC)S(=O)O)cc1.
What is the InChIKey of 1-(4-butyl-N-sulfinoanilino)-2-methoxycarbonyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]benzene?
The InChIKey is HFHWKYKECDVEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6S/c1-6-7-9-19-11-14-21(15-12-19)28(35(31)32)23-16-13-20(18-22(23)25(30)33-5)27-17-8-10-24(29)34-26(2,3)4/h11-16,18,27H,6-10,17H2,1-5H3,(H,31,32).
What are the key properties of 1-(4-butyl-N-sulfinoanilino)-2-methoxycarbonyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]benzene?
1-(4-butyl-N-sulfinoanilino)-2-methoxycarbonyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]benzene has a molecular weight of 504.65 g/mol, XLogP of 5.62, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-N-sulfinoanilino)-2-methoxycarbonyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]benzene is sourced from PubChem (CID 170357338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).