cis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide

C18H19N3O7S — CID 51951066

IUPACcis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3C[C@H]3[N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C18H19N3O7S/c1-27-13-6-3-11(4-7-13)20-29(25,26)17-9-12(5-8-16(17)28-2)19-18(22)14-10-15(14)21(23)24/h3-9,14-15,20H,10H2,1-2H3,(H,19,22)/t14-,15+/m0/s1
InChIKeyUNHZZMSAVICITL-LSDHHAIUSA-N
MW421.43 g/mol
LogP2.11
Rot. Bonds8

About cis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide

cis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide (PubChem CID 51951066) has the molecular formula C18H19N3O7S and a molecular weight of 421.43 g/mol. Its IUPAC name is cis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide
PubChem CID51951066
Molecular FormulaC18H19N3O7S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC Namecis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3C[C@H]3[N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C18H19N3O7S/c1-27-13-6-3-11(4-7-13)20-29(25,26)17-9-12(5-8-16(17)28-2)19-18(22)14-10-15(14)21(23)24/h3-9,14-15,20H,10H2,1-2H3,(H,19,22)/t14-,15+/m0/s1
InChIKeyUNHZZMSAVICITL-LSDHHAIUSA-N
XLogP2.11
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide (CID 51951066) is cis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide is COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3C[C@H]3[N+](=O)[O-])ccc2OC)cc1.
What is the InChIKey of cis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide?
The InChIKey is UNHZZMSAVICITL-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H19N3O7S/c1-27-13-6-3-11(4-7-13)20-29(25,26)17-9-12(5-8-16(17)28-2)19-18(22)14-10-15(14)21(23)24/h3-9,14-15,20H,10H2,1-2H3,(H,19,22)/t14-,15+/m0/s1.
What are the key properties of cis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide?
cis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide has a molecular weight of 421.43 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 51951066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).