1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide

C27H26N2O6S — CID 59206705

IUPAC1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H26N2O6S/c30-26(27(10-11-27)21-6-9-24-25(17-21)35-18-34-24)28-22-3-1-2-20(16-22)19-4-7-23(8-5-19)36(31,32)29-12-14-33-15-13-29/h1-9,16-17H,10-15,18H2,(H,28,30)
InChIKeyHUXGENCNVZRLIB-UHFFFAOYSA-N
MW506.58 g/mol
LogP3.77
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 59206705) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide
PubChem CID59206705
Molecular FormulaC27H26N2O6S
Molecular Weight506.58 g/mol
Exact Mass506.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H26N2O6S/c30-26(27(10-11-27)21-6-9-24-25(17-21)35-18-34-24)28-22-3-1-2-20(16-22)19-4-7-23(8-5-19)36(31,32)29-12-14-33-15-13-29/h1-9,16-17H,10-15,18H2,(H,28,30)
InChIKeyHUXGENCNVZRLIB-UHFFFAOYSA-N
XLogP3.77
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide
CID 59206690
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 160776634
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159954531
1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206353
1-(4-chlorophenyl)-N-(3-morpholin-4-ylsulfonylphenyl)cyclopentane-1-carboxamide
CID 17477829
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 158438443
CID 59206976
CID 59206976
1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206999
1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-4-ethylphenyl]cyclopropane-1-carboxamide
CID 59206290
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 5169577
CID 59206942
CID 59206942
N-(1,3-benzodioxol-5-yl)-4-phenyloxane-4-carboxamide
CID 27456004

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide (CID 59206705) is 1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is HUXGENCNVZRLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6S/c30-26(27(10-11-27)21-6-9-24-25(17-21)35-18-34-24)28-22-3-1-2-20(16-22)19-4-7-23(8-5-19)36(31,32)29-12-14-33-15-13-29/h1-9,16-17H,10-15,18H2,(H,28,30).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 506.58 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).