4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene

C30H29N3O7S2-2 — CID 68672082

IUPAC4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
SMILESCCNc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)[O-])c(C(=O)OC)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-]
InChIInChI=1S/C30H31N3O7S2/c1-5-31-27-19-25(15-17-29(27)33(42(37)38)23-12-8-21(3)9-13-23)40-24-14-16-28(26(18-24)30(34)39-4)32(41(35)36)22-10-6-20(2)7-11-22/h6-19,31H,5H2,1-4H3,(H,35,36)(H,37,38)/p-2
InChIKeyUZXPKOMNLCCULX-UHFFFAOYSA-L
MW607.71 g/mol
LogP6.18
Rot. Bonds11

About 4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene

4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene (PubChem CID 68672082) has the molecular formula C30H29N3O7S2-2 and a molecular weight of 607.71 g/mol. Its IUPAC name is 4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene.

Molecular Properties

Compound Name4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
PubChem CID68672082
Molecular FormulaC30H29N3O7S2-2
Molecular Weight607.71 g/mol
Exact Mass607.15
IUPAC Name4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
SMILESCCNc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)[O-])c(C(=O)OC)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-]
InChIInChI=1S/C30H31N3O7S2/c1-5-31-27-19-25(15-17-29(27)33(42(37)38)23-12-8-21(3)9-13-23)40-24-14-16-28(26(18-24)30(34)39-4)32(41(35)36)22-10-6-20(2)7-11-22/h6-19,31H,5H2,1-4H3,(H,35,36)(H,37,38)/p-2
InChIKeyUZXPKOMNLCCULX-UHFFFAOYSA-L
XLogP6.18
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-amino-2-(ethylamino)-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]benzene
CID 68671220
4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672439
4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671539
1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene
CID 68671377
1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene
CID 68671363
2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene
CID 68672151
4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671904
2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671554
2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene
CID 68671429
2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene
CID 68672154
2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672223
4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671944

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene?
The IUPAC name of 4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene (CID 68672082) is 4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene.
What is the SMILES notation for 4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene?
The canonical SMILES for 4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene is CCNc1cc(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 4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene?
The InChIKey is UZXPKOMNLCCULX-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H31N3O7S2/c1-5-31-27-19-25(15-17-29(27)33(42(37)38)23-12-8-21(3)9-13-23)40-24-14-16-28(26(18-24)30(34)39-4)32(41(35)36)22-10-6-20(2)7-11-22/h6-19,31H,5H2,1-4H3,(H,35,36)(H,37,38)/p-2.
What are the key properties of 4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene?
4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene has a molecular weight of 607.71 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene is sourced from PubChem (CID 68672082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).