4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene

C30H28N2O7S — CID 91559563

IUPAC4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
SMILESCOC(=O)c1cc(Oc2ccc(CN(C(C)=O)c3ccccc3O)cc2)ccc1N(c1ccc(C)cc1)S(=O)O
InChIInChI=1S/C30H28N2O7S/c1-20-8-12-23(13-9-20)32(40(36)37)27-17-16-25(18-26(27)30(35)38-3)39-24-14-10-22(11-15-24)19-31(21(2)33)28-6-4-5-7-29(28)34/h4-18,34H,19H2,1-3H3,(H,36,37)
InChIKeyJBMFAQDNOOCOLM-UHFFFAOYSA-N
MW560.63 g/mol
LogP6.11
Rot. Bonds9

About 4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene

4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene (PubChem CID 91559563) has the molecular formula C30H28N2O7S and a molecular weight of 560.63 g/mol. Its IUPAC name is 4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene.

Molecular Properties

Compound Name4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
PubChem CID91559563
Molecular FormulaC30H28N2O7S
Molecular Weight560.63 g/mol
Exact Mass560.16
IUPAC Name4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
SMILESCOC(=O)c1cc(Oc2ccc(CN(C(C)=O)c3ccccc3O)cc2)ccc1N(c1ccc(C)cc1)S(=O)O
InChIInChI=1S/C30H28N2O7S/c1-20-8-12-23(13-9-20)32(40(36)37)27-17-16-25(18-26(27)30(35)38-3)39-24-14-10-22(11-15-24)19-31(21(2)33)28-6-4-5-7-29(28)34/h4-18,34H,19H2,1-3H3,(H,36,37)
InChIKeyJBMFAQDNOOCOLM-UHFFFAOYSA-N
XLogP6.11
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671904
2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene
CID 68671429
1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene
CID 68671363
2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid
CID 68671592
5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
CID 68672161
4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672082
1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene
CID 68671377
4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671539
2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672223
4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672439
5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
CID 68672265
2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene
CID 68672151

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene?
The IUPAC name of 4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene (CID 91559563) is 4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene.
What is the SMILES notation for 4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene?
The canonical SMILES for 4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene is COC(=O)c1cc(Oc2ccc(CN(C(C)=O)c3ccccc3O)cc2)ccc1N(c1ccc(C)cc1)S(=O)O.
What is the InChIKey of 4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene?
The InChIKey is JBMFAQDNOOCOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O7S/c1-20-8-12-23(13-9-20)32(40(36)37)27-17-16-25(18-26(27)30(35)38-3)39-24-14-10-22(11-15-24)19-31(21(2)33)28-6-4-5-7-29(28)34/h4-18,34H,19H2,1-3H3,(H,36,37).
What are the key properties of 4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene?
4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene has a molecular weight of 560.63 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene is sourced from PubChem (CID 91559563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).