N-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-1-phenylcyclohexane-1-carboxamide

C24H30N2O4S — CID 59447930

IUPACN-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-1-phenylcyclohexane-1-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCC[C@@H]2CO)c1)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C24H30N2O4S/c27-18-21-12-8-16-26(21)31(29,30)22-13-7-11-20(17-22)25-23(28)24(14-5-2-6-15-24)19-9-3-1-4-10-19/h1,3-4,7,9-11,13,17,21,27H,2,5-6,8,12,14-16,18H2,(H,25,28)/t21-/m1/s1
InChIKeyZDTXWDVEIXOKIY-OAQYLSRUSA-N
MW442.58 g/mol
LogP3.67
Rot. Bonds6

About N-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-1-phenylcyclohexane-1-carboxamide

N-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-1-phenylcyclohexane-1-carboxamide (PubChem CID 59447930) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-1-phenylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-1-phenylcyclohexane-1-carboxamide
PubChem CID59447930
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC NameN-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-1-phenylcyclohexane-1-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCC[C@@H]2CO)c1)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C24H30N2O4S/c27-18-21-12-8-16-26(21)31(29,30)22-13-7-11-20(17-22)25-23(28)24(14-5-2-6-15-24)19-9-3-1-4-10-19/h1,3-4,7,9-11,13,17,21,27H,2,5-6,8,12,14-16,18H2,(H,25,28)/t21-/m1/s1
InChIKeyZDTXWDVEIXOKIY-OAQYLSRUSA-N
XLogP3.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 161491383
1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 79028773
1-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 66260795
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide
CID 59206690
[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3809437
1-(4-chlorophenyl)-N-(3-morpholin-4-ylsulfonylphenyl)cyclopentane-1-carboxamide
CID 17477829
2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-N-(3-chlorophenyl)acetamide
CID 42065079
1-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 75400479
1-[[3-[(1-phenylcyclobutanecarbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560169
2-[3-[(1-phenylcyclopentanecarbonyl)amino]phenyl]acetic acid
CID 119352047
2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215234

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-1-phenylcyclohexane-1-carboxamide?
The IUPAC name of N-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-1-phenylcyclohexane-1-carboxamide (CID 59447930) is N-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-1-phenylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-1-phenylcyclohexane-1-carboxamide?
The canonical SMILES for N-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-1-phenylcyclohexane-1-carboxamide is O=C(Nc1cccc(S(=O)(=O)N2CCC[C@@H]2CO)c1)C1(c2ccccc2)CCCCC1.
What is the InChIKey of N-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-1-phenylcyclohexane-1-carboxamide?
The InChIKey is ZDTXWDVEIXOKIY-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30N2O4S/c27-18-21-12-8-16-26(21)31(29,30)22-13-7-11-20(17-22)25-23(28)24(14-5-2-6-15-24)19-9-3-1-4-10-19/h1,3-4,7,9-11,13,17,21,27H,2,5-6,8,12,14-16,18H2,(H,25,28)/t21-/m1/s1.
What are the key properties of N-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-1-phenylcyclohexane-1-carboxamide?
N-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-1-phenylcyclohexane-1-carboxamide has a molecular weight of 442.58 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-1-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 59447930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).