2-[6-amino-4-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate

C46H44N5O15S- — CID 59435192

IUPAC2-[6-amino-4-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)cc3oc-2c1S(=O)(=O)Nc1ccc(N(CC(=O)OC)CC(=O)OC)c(OCCOc2ccccc2N(CC(=O)OC)CC(=O)OC)c1
InChIInChI=1S/C46H45N5O15S/c1-60-39(52)23-50(24-40(53)61-2)34-11-7-8-12-36(34)64-19-20-65-38-22-28(14-18-35(38)51(25-41(54)62-3)26-42(55)63-4)49-67(58,59)45-33(48)17-16-32-43(29-9-5-6-10-30(29)46(56)57)31-15-13-27(47)21-37(31)66-44(32)45/h5-18,21-22,48-49H,19-20,23-26,47H2,1-4H3,(H,56,57)/p-1/b48-33+
InChIKeyYKJRMXUUUUDALN-URCPGLGISA-M
MW938.94 g/mol
LogP3.19
Rot. Bonds20

About 2-[6-amino-4-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate

2-[6-amino-4-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate (PubChem CID 59435192) has the molecular formula C46H44N5O15S- and a molecular weight of 938.94 g/mol. Its IUPAC name is 2-[6-amino-4-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate.

Molecular Properties

Compound Name2-[6-amino-4-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate
PubChem CID59435192
Molecular FormulaC46H44N5O15S-
Molecular Weight938.94 g/mol
Exact Mass938.26
IUPAC Name2-[6-amino-4-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)cc3oc-2c1S(=O)(=O)Nc1ccc(N(CC(=O)OC)CC(=O)OC)c(OCCOc2ccccc2N(CC(=O)OC)CC(=O)OC)c1
InChIInChI=1S/C46H45N5O15S/c1-60-39(52)23-50(24-40(53)61-2)34-11-7-8-12-36(34)64-19-20-65-38-22-28(14-18-35(38)51(25-41(54)62-3)26-42(55)63-4)49-67(58,59)45-33(48)17-16-32-43(29-9-5-6-10-30(29)46(56)57)31-15-13-27(47)21-37(31)66-44(32)45/h5-18,21-22,48-49H,19-20,23-26,47H2,1-4H3,(H,56,57)/p-1/b48-33+
InChIKeyYKJRMXUUUUDALN-URCPGLGISA-M
XLogP3.19
TPSA279.45 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.94
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate?
The IUPAC name of 2-[6-amino-4-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate (CID 59435192) is 2-[6-amino-4-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate.
What is the SMILES notation for 2-[6-amino-4-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate?
The canonical SMILES for 2-[6-amino-4-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate is [H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)cc3oc-2c1S(=O)(=O)Nc1ccc(N(CC(=O)OC)CC(=O)OC)c(OCCOc2ccccc2N(CC(=O)OC)CC(=O)OC)c1.
What is the InChIKey of 2-[6-amino-4-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate?
The InChIKey is YKJRMXUUUUDALN-URCPGLGISA-M. The full InChI is InChI=1S/C46H45N5O15S/c1-60-39(52)23-50(24-40(53)61-2)34-11-7-8-12-36(34)64-19-20-65-38-22-28(14-18-35(38)51(25-41(54)62-3)26-42(55)63-4)49-67(58,59)45-33(48)17-16-32-43(29-9-5-6-10-30(29)46(56)57)31-15-13-27(47)21-37(31)66-44(32)45/h5-18,21-22,48-49H,19-20,23-26,47H2,1-4H3,(H,56,57)/p-1/b48-33+.
What are the key properties of 2-[6-amino-4-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate?
2-[6-amino-4-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate has a molecular weight of 938.94 g/mol, XLogP of 3.19, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-4-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate is sourced from PubChem (CID 59435192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).