2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene

C31H32N2O8S2 — CID 68671429

IUPAC2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene
SMILESCCCOc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)O)c(C(=O)OC)c2)ccc1N(c1ccc(C)cc1)S(=O)O
InChIInChI=1S/C31H32N2O8S2/c1-5-18-40-30-20-26(15-17-29(30)33(43(37)38)24-12-8-22(3)9-13-24)41-25-14-16-28(27(19-25)31(34)39-4)32(42(35)36)23-10-6-21(2)7-11-23/h6-17,19-20H,5,18H2,1-4H3,(H,35,36)(H,37,38)
InChIKeyMATDMBUEVDBCAI-UHFFFAOYSA-N
MW624.74 g/mol
LogP7.22
Rot. Bonds12

About 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene

2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene (PubChem CID 68671429) has the molecular formula C31H32N2O8S2 and a molecular weight of 624.74 g/mol. Its IUPAC name is 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene.

Molecular Properties

Compound Name2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene
PubChem CID68671429
Molecular FormulaC31H32N2O8S2
Molecular Weight624.74 g/mol
Exact Mass624.16
IUPAC Name2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene
SMILESCCCOc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)O)c(C(=O)OC)c2)ccc1N(c1ccc(C)cc1)S(=O)O
InChIInChI=1S/C31H32N2O8S2/c1-5-18-40-30-20-26(15-17-29(30)33(43(37)38)24-12-8-22(3)9-13-24)41-25-14-16-28(27(19-25)31(34)39-4)32(42(35)36)23-10-6-21(2)7-11-23/h6-17,19-20H,5,18H2,1-4H3,(H,35,36)(H,37,38)
InChIKeyMATDMBUEVDBCAI-UHFFFAOYSA-N
XLogP7.22
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 57.22
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

2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid
CID 68671592
2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene
CID 68672702
4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671904
5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
CID 68672161
1-amino-2-(ethylamino)-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]benzene
CID 68671220
2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene
CID 68672154
4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 91559563
4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671944
4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671539
4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672082
5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
CID 68672265
1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene
CID 68671363

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene?
The IUPAC name of 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene (CID 68671429) is 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene.
What is the SMILES notation for 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene?
The canonical SMILES for 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene is CCCOc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)O)c(C(=O)OC)c2)ccc1N(c1ccc(C)cc1)S(=O)O.
What is the InChIKey of 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene?
The InChIKey is MATDMBUEVDBCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O8S2/c1-5-18-40-30-20-26(15-17-29(30)33(43(37)38)24-12-8-22(3)9-13-24)41-25-14-16-28(27(19-25)31(34)39-4)32(42(35)36)23-10-6-21(2)7-11-23/h6-17,19-20H,5,18H2,1-4H3,(H,35,36)(H,37,38).
What are the key properties of 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene?
2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene has a molecular weight of 624.74 g/mol, XLogP of 7.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene is sourced from PubChem (CID 68671429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).