8-[(2,4,6-trimethyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid

C20H18N2O12S3 — CID 21029288

IUPAC8-[(2,4,6-trimethyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid
SMILESCc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)Nc1ccc(S(=O)(=O)O)c2cc(SOOO)cc(S(=O)(=O)O)c12
InChIInChI=1S/C20H18N2O12S3/c1-9-6-10(2)19(22(24)25)11(3)17(9)20(23)21-14-4-5-15(36(27,28)29)13-7-12(35-34-33-26)8-16(18(13)14)37(30,31)32/h4-8,26H,1-3H3,(H,21,23)(H,27,28,29)(H,30,31,32)
InChIKeyLVOZEFDSQCRMIK-UHFFFAOYSA-N
MW574.57 g/mol
LogP3.85
Rot. Bonds8

About 8-[(2,4,6-trimethyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid

8-[(2,4,6-trimethyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid (PubChem CID 21029288) has the molecular formula C20H18N2O12S3 and a molecular weight of 574.57 g/mol. Its IUPAC name is 8-[(2,4,6-trimethyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name8-[(2,4,6-trimethyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid
PubChem CID21029288
Molecular FormulaC20H18N2O12S3
Molecular Weight574.57 g/mol
Exact Mass574.00
IUPAC Name8-[(2,4,6-trimethyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid
SMILESCc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)Nc1ccc(S(=O)(=O)O)c2cc(SOOO)cc(S(=O)(=O)O)c12
InChIInChI=1S/C20H18N2O12S3/c1-9-6-10(2)19(22(24)25)11(3)17(9)20(23)21-14-4-5-15(36(27,28)29)13-7-12(35-34-33-26)8-16(18(13)14)37(30,31)32/h4-8,26H,1-3H3,(H,21,23)(H,27,28,29)(H,30,31,32)
InChIKeyLVOZEFDSQCRMIK-UHFFFAOYSA-N
XLogP3.85
TPSA219.67 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.57
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 23346030
sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate
CID 90661305
4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid
CID 23335912
8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23335189
5-hydroxy-8-[(4-methyl-2-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 57169216
8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid
CID 54062836
6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 21053589
5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 58651758
8-[[3-[[3-amino-5-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 86736075
7-hydroxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348377
5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348288
5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-4-[(2,3,5,6-tetrahydroxy-4-methoxyhexyl)carbamoylamino]naphthalene-1,7-disulfonic acid
CID 161392262

Frequently Asked Questions

What is the IUPAC name of 8-[(2,4,6-trimethyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid?
The IUPAC name of 8-[(2,4,6-trimethyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid (CID 21029288) is 8-[(2,4,6-trimethyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 8-[(2,4,6-trimethyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid?
The canonical SMILES for 8-[(2,4,6-trimethyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid is Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)Nc1ccc(S(=O)(=O)O)c2cc(SOOO)cc(S(=O)(=O)O)c12.
What is the InChIKey of 8-[(2,4,6-trimethyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid?
The InChIKey is LVOZEFDSQCRMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O12S3/c1-9-6-10(2)19(22(24)25)11(3)17(9)20(23)21-14-4-5-15(36(27,28)29)13-7-12(35-34-33-26)8-16(18(13)14)37(30,31)32/h4-8,26H,1-3H3,(H,21,23)(H,27,28,29)(H,30,31,32).
What are the key properties of 8-[(2,4,6-trimethyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid?
8-[(2,4,6-trimethyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid has a molecular weight of 574.57 g/mol, XLogP of 3.85, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,4,6-trimethyl-3-nitrobenzoyl)amino]-3-(trioxidanylsulfanyl)naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 21029288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).