disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate

C43H34N6Na2O11S2 — CID 11714927

IUPACdisodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate
SMILESCc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)ccc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)Nc4ccc(S(=O)(=O)[O-])cc4)cc3C)c2)c1.[Na+].[Na+]
InChIInChI=1S/C43H36N6O11S2.2Na/c1-25-21-29(39(50)44-31-11-15-35(16-12-31)61(55,56)57)9-19-37(25)48-41(52)27-5-3-7-33(23-27)46-43(54)47-34-8-4-6-28(24-34)42(53)49-38-20-10-30(22-26(38)2)40(51)45-32-13-17-36(18-14-32)62(58,59)60;;/h3-24H,1-2H3,(H,44,50)(H,45,51)(H,48,52)(H,49,53)(H2,46,47,54)(H,55,56,57)(H,58,59,60);;/q;2*+1/p-2
InChIKeyVDXQSLDKGNBHSU-UHFFFAOYSA-L
MW920.89 g/mol
LogP0.77
Rot. Bonds12

About disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate

disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate (PubChem CID 11714927) has the molecular formula C43H34N6Na2O11S2 and a molecular weight of 920.89 g/mol. Its IUPAC name is disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate.

Molecular Properties

Compound Namedisodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate
PubChem CID11714927
Molecular FormulaC43H34N6Na2O11S2
Molecular Weight920.89 g/mol
Exact Mass920.15
IUPAC Namedisodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate
SMILESCc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)ccc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)Nc4ccc(S(=O)(=O)[O-])cc4)cc3C)c2)c1.[Na+].[Na+]
InChIInChI=1S/C43H36N6O11S2.2Na/c1-25-21-29(39(50)44-31-11-15-35(16-12-31)61(55,56)57)9-19-37(25)48-41(52)27-5-3-7-33(23-27)46-43(54)47-34-8-4-6-28(24-34)42(53)49-38-20-10-30(22-26(38)2)40(51)45-32-13-17-36(18-14-32)62(58,59)60;;/h3-24H,1-2H3,(H,44,50)(H,45,51)(H,48,52)(H,49,53)(H2,46,47,54)(H,55,56,57)(H,58,59,60);;/q;2*+1/p-2
InChIKeyVDXQSLDKGNBHSU-UHFFFAOYSA-L
XLogP0.77
TPSA271.93 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.89
LogP ≤ 50.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate with MolForge

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Related Compounds

tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate
CID 10056806
tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate
CID 161310977
N-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide
CID 46542213
methyl 3-[[3-methyl-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 19061768
sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate
CID 3019588
hexasodium;8-[[4-propan-2-yl-3-[[3-[[3-[[2-propan-2-yl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate
CID 10080218
CID 171342060
CID 171342060
4-(difluoromethylsulfonyl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]benzamide
CID 55700509
1-N-(4-acetylphenyl)-3-N-(2,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057157
barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate
CID 2749173
4-[[3-[[3-[[3-[[5-[(4,6-dimethyl-8-sulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-methylnaphthalene-1,7-disulfonate
CID 157205208
6-[[3-[[3-[[3-[[3-[(5,7-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonate;7-[[3-[[3-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonate
CID 159377635

Frequently Asked Questions

What is the IUPAC name of disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate?
The IUPAC name of disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate (CID 11714927) is disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate.
What is the SMILES notation for disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate?
The canonical SMILES for disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate is Cc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)ccc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)Nc4ccc(S(=O)(=O)[O-])cc4)cc3C)c2)c1.[Na+].[Na+].
What is the InChIKey of disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate?
The InChIKey is VDXQSLDKGNBHSU-UHFFFAOYSA-L. The full InChI is InChI=1S/C43H36N6O11S2.2Na/c1-25-21-29(39(50)44-31-11-15-35(16-12-31)61(55,56)57)9-19-37(25)48-41(52)27-5-3-7-33(23-27)46-43(54)47-34-8-4-6-28(24-34)42(53)49-38-20-10-30(22-26(38)2)40(51)45-32-13-17-36(18-14-32)62(58,59)60;;/h3-24H,1-2H3,(H,44,50)(H,45,51)(H,48,52)(H,49,53)(H2,46,47,54)(H,55,56,57)(H,58,59,60);;/q;2*+1/p-2.
What are the key properties of disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate?
disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate has a molecular weight of 920.89 g/mol, XLogP of 0.77, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate is sourced from PubChem (CID 11714927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).