N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide

C20H31N3O6S — CID 124649867

IUPACN-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@H](C)C(=O)NCCO)CC2)cc1
InChIInChI=1S/C20H31N3O6S/c1-14(19(25)21-11-12-24)23-20(26)16-5-3-15(4-6-16)13-22-30(27,28)18-9-7-17(29-2)8-10-18/h7-10,14-16,22,24H,3-6,11-13H2,1-2H3,(H,21,25)(H,23,26)/t14-,15?,16?/m1/s1
InChIKeyCVWHCSFMTPRHHX-QQFBHYJXSA-N
MW441.55 g/mol
LogP0.39
Rot. Bonds10

About N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide

N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide (PubChem CID 124649867) has the molecular formula C20H31N3O6S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
PubChem CID124649867
Molecular FormulaC20H31N3O6S
Molecular Weight441.55 g/mol
Exact Mass441.19
IUPAC NameN-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@H](C)C(=O)NCCO)CC2)cc1
InChIInChI=1S/C20H31N3O6S/c1-14(19(25)21-11-12-24)23-20(26)16-5-3-15(4-6-16)13-22-30(27,28)18-9-7-17(29-2)8-10-18/h7-10,14-16,22,24H,3-6,11-13H2,1-2H3,(H,21,25)(H,23,26)/t14-,15?,16?/m1/s1
InChIKeyCVWHCSFMTPRHHX-QQFBHYJXSA-N
XLogP0.39
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(4-fluorophenyl)sulfonylamino]methyl]-N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 124649798
4-(benzenesulfonamidomethyl)-N-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 124650011
4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]cyclohexane-1-carboxamide
CID 124649118
N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 71710458
4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 97263064
4-[[(4-fluorophenyl)sulfonylamino]methyl]-N-[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 45370457
4-(benzenesulfonamidomethyl)-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]cyclohexane-1-carboxamide
CID 45371248
4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide
CID 41111646
4-(benzenesulfonamidomethyl)-N-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 5323358
4-(benzenesulfonamidomethyl)-N-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 124649627
N-[(1-acetylpiperidin-4-yl)methyl]-4-methoxybenzenesulfonamide
CID 110736220
N-butan-2-yl-4-[[(4-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 3467303

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide (CID 124649867) is N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide is COc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@H](C)C(=O)NCCO)CC2)cc1.
What is the InChIKey of N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The InChIKey is CVWHCSFMTPRHHX-QQFBHYJXSA-N. The full InChI is InChI=1S/C20H31N3O6S/c1-14(19(25)21-11-12-24)23-20(26)16-5-3-15(4-6-16)13-22-30(27,28)18-9-7-17(29-2)8-10-18/h7-10,14-16,22,24H,3-6,11-13H2,1-2H3,(H,21,25)(H,23,26)/t14-,15?,16?/m1/s1.
What are the key properties of N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 0.39, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 124649867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).