N-[4-[3-methoxy-2-methoxycarbonyl-2-[(3-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]sulfamate

C21H22NO9S- — CID 91936133

IUPACN-[4-[3-methoxy-2-methoxycarbonyl-2-[(3-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]sulfamate
SMILESCOC(=O)c1cccc(CC(Cc2ccc(NS(=O)(=O)[O-])cc2)(C(=O)OC)C(=O)OC)c1
InChIInChI=1S/C21H23NO9S/c1-29-18(23)16-6-4-5-15(11-16)13-21(19(24)30-2,20(25)31-3)12-14-7-9-17(10-8-14)22-32(26,27)28/h4-11,22H,12-13H2,1-3H3,(H,26,27,28)/p-1
InChIKeyRJZYCVCUOYFXFY-UHFFFAOYSA-M
MW464.47 g/mol
LogP1.46
Rot. Bonds9

About N-[4-[3-methoxy-2-methoxycarbonyl-2-[(3-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]sulfamate

N-[4-[3-methoxy-2-methoxycarbonyl-2-[(3-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]sulfamate (PubChem CID 91936133) has the molecular formula C21H22NO9S- and a molecular weight of 464.47 g/mol. Its IUPAC name is N-[4-[3-methoxy-2-methoxycarbonyl-2-[(3-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]sulfamate.

Molecular Properties

Compound NameN-[4-[3-methoxy-2-methoxycarbonyl-2-[(3-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]sulfamate
PubChem CID91936133
Molecular FormulaC21H22NO9S-
Molecular Weight464.47 g/mol
Exact Mass464.10
IUPAC NameN-[4-[3-methoxy-2-methoxycarbonyl-2-[(3-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]sulfamate
SMILESCOC(=O)c1cccc(CC(Cc2ccc(NS(=O)(=O)[O-])cc2)(C(=O)OC)C(=O)OC)c1
InChIInChI=1S/C21H23NO9S/c1-29-18(23)16-6-4-5-15(11-16)13-21(19(24)30-2,20(25)31-3)12-14-7-9-17(10-8-14)22-32(26,27)28/h4-11,22H,12-13H2,1-3H3,(H,26,27,28)/p-1
InChIKeyRJZYCVCUOYFXFY-UHFFFAOYSA-M
XLogP1.46
TPSA148.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-ethoxy-2,2-bis(methoxycarbonyl)-4-oxobutyl]phenyl]sulfamate
CID 91936118
sodium (3-methoxycarbonylphenyl)methanesulfonate
CID 112705013
2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid
CID 20778209
methyl 3-propylbenzoate
CID 12861009
sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate
CID 23674132
sodium N-(3-ethoxycarbonylphenyl)sulfamate
CID 23679809
methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
methyl 3-(chloromethylsulfonylamino)benzoate
CID 63665328
methyl 3-[(4-aminophenyl)sulfamoyl]benzoate
CID 21060733
methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 59713561
methyl 3-(2-aminoethyl)benzoate
CID 10511548

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-methoxy-2-methoxycarbonyl-2-[(3-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]sulfamate?
The IUPAC name of N-[4-[3-methoxy-2-methoxycarbonyl-2-[(3-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]sulfamate (CID 91936133) is N-[4-[3-methoxy-2-methoxycarbonyl-2-[(3-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]sulfamate.
What is the SMILES notation for N-[4-[3-methoxy-2-methoxycarbonyl-2-[(3-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]sulfamate?
The canonical SMILES for N-[4-[3-methoxy-2-methoxycarbonyl-2-[(3-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]sulfamate is COC(=O)c1cccc(CC(Cc2ccc(NS(=O)(=O)[O-])cc2)(C(=O)OC)C(=O)OC)c1.
What is the InChIKey of N-[4-[3-methoxy-2-methoxycarbonyl-2-[(3-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]sulfamate?
The InChIKey is RJZYCVCUOYFXFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23NO9S/c1-29-18(23)16-6-4-5-15(11-16)13-21(19(24)30-2,20(25)31-3)12-14-7-9-17(10-8-14)22-32(26,27)28/h4-11,22H,12-13H2,1-3H3,(H,26,27,28)/p-1.
What are the key properties of N-[4-[3-methoxy-2-methoxycarbonyl-2-[(3-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]sulfamate?
N-[4-[3-methoxy-2-methoxycarbonyl-2-[(3-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]sulfamate has a molecular weight of 464.47 g/mol, XLogP of 1.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-methoxy-2-methoxycarbonyl-2-[(3-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]sulfamate is sourced from PubChem (CID 91936133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).