N-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide

C20H31N3O4S2 — CID 154525310

IUPACN-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide
SMILESCCCCC[C@H](C)NC(=O)C1(c2ccc(OC)c(S(=O)(=O)NC(=S)NC)c2)CC1
InChIInChI=1S/C20H31N3O4S2/c1-5-6-7-8-14(2)22-18(24)20(11-12-20)15-9-10-16(27-4)17(13-15)29(25,26)23-19(28)21-3/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,22,24)(H2,21,23,28)/t14-/m0/s1
InChIKeyZAIOPLFOWBYZQL-AWEZNQCLSA-N
MW441.62 g/mol
LogP2.59
Rot. Bonds10

About N-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide

N-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 154525310) has the molecular formula C20H31N3O4S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is N-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide
PubChem CID154525310
Molecular FormulaC20H31N3O4S2
Molecular Weight441.62 g/mol
Exact Mass441.18
IUPAC NameN-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide
SMILESCCCCC[C@H](C)NC(=O)C1(c2ccc(OC)c(S(=O)(=O)NC(=S)NC)c2)CC1
InChIInChI=1S/C20H31N3O4S2/c1-5-6-7-8-14(2)22-18(24)20(11-12-20)15-9-10-16(27-4)17(13-15)29(25,26)23-19(28)21-3/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,22,24)(H2,21,23,28)/t14-/m0/s1
InChIKeyZAIOPLFOWBYZQL-AWEZNQCLSA-N
XLogP2.59
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide (CID 154525310) is N-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide is CCCCC[C@H](C)NC(=O)C1(c2ccc(OC)c(S(=O)(=O)NC(=S)NC)c2)CC1.
What is the InChIKey of N-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is ZAIOPLFOWBYZQL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H31N3O4S2/c1-5-6-7-8-14(2)22-18(24)20(11-12-20)15-9-10-16(27-4)17(13-15)29(25,26)23-19(28)21-3/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,22,24)(H2,21,23,28)/t14-/m0/s1.
What are the key properties of N-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
N-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 441.62 g/mol, XLogP of 2.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 154525310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).