4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene

C21H17ClN2O7S — CID 68671944

IUPAC4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
SMILESCOC(=O)c1cc(Oc2ccc([N+](=O)[O-])c(Cl)c2)ccc1N(c1ccc(C)cc1)S(=O)O
InChIInChI=1S/C21H17ClN2O7S/c1-13-3-5-14(6-4-13)23(32(28)29)19-9-7-15(11-17(19)21(25)30-2)31-16-8-10-20(24(26)27)18(22)12-16/h3-12H,1-2H3,(H,28,29)
InChIKeyBGWCAXVPLCUTMT-UHFFFAOYSA-N
MW476.89 g/mol
LogP5.41
Rot. Bonds7

About 4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene

4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene (PubChem CID 68671944) has the molecular formula C21H17ClN2O7S and a molecular weight of 476.89 g/mol. Its IUPAC name is 4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene.

Molecular Properties

Compound Name4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
PubChem CID68671944
Molecular FormulaC21H17ClN2O7S
Molecular Weight476.89 g/mol
Exact Mass476.04
IUPAC Name4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
SMILESCOC(=O)c1cc(Oc2ccc([N+](=O)[O-])c(Cl)c2)ccc1N(c1ccc(C)cc1)S(=O)O
InChIInChI=1S/C21H17ClN2O7S/c1-13-3-5-14(6-4-13)23(32(28)29)19-9-7-15(11-17(19)21(25)30-2)31-16-8-10-20(24(26)27)18(22)12-16/h3-12H,1-2H3,(H,28,29)
InChIKeyBGWCAXVPLCUTMT-UHFFFAOYSA-N
XLogP5.41
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.89
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene
CID 68672702
2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-nitro-3-(trifluoromethyl)phenoxy]benzene
CID 68672151
4-(3-ethoxy-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671539
2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene
CID 68671429
2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671554
methyl 4-(3-chloro-4-nitrophenoxy)benzoate
CID 174330621
4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 91559563
1-amino-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-phenylbenzene
CID 68671377
5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
CID 68672161
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
methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66458482

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene?
The IUPAC name of 4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene (CID 68671944) is 4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene.
What is the SMILES notation for 4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene?
The canonical SMILES for 4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene is COC(=O)c1cc(Oc2ccc([N+](=O)[O-])c(Cl)c2)ccc1N(c1ccc(C)cc1)S(=O)O.
What is the InChIKey of 4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene?
The InChIKey is BGWCAXVPLCUTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O7S/c1-13-3-5-14(6-4-13)23(32(28)29)19-9-7-15(11-17(19)21(25)30-2)31-16-8-10-20(24(26)27)18(22)12-16/h3-12H,1-2H3,(H,28,29).
What are the key properties of 4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene?
4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene has a molecular weight of 476.89 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene is sourced from PubChem (CID 68671944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).