4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide

C22H33N3O5S — CID 41111646

IUPAC4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide
SMILESC[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C22H33N3O5S/c1-16(21(26)23-15-19-6-5-13-30-19)25-22(27)18-11-9-17(10-12-18)14-24-31(28,29)20-7-3-2-4-8-20/h2-4,7-8,16-19,24H,5-6,9-15H2,1H3,(H,23,26)(H,25,27)/t16-,17?,18?,19+/m0/s1
InChIKeyJJEKIKXGXBDXQY-MKCYZYCBSA-N
MW451.59 g/mol
LogP1.57
Rot. Bonds9

About 4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide

4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 41111646) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is 4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide
PubChem CID41111646
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Name4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide
SMILESC[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C22H33N3O5S/c1-16(21(26)23-15-19-6-5-13-30-19)25-22(27)18-11-9-17(10-12-18)14-24-31(28,29)20-7-3-2-4-8-20/h2-4,7-8,16-19,24H,5-6,9-15H2,1H3,(H,23,26)(H,25,27)/t16-,17?,18?,19+/m0/s1
InChIKeyJJEKIKXGXBDXQY-MKCYZYCBSA-N
XLogP1.57
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonamidomethyl)-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]cyclohexane-1-carboxamide
CID 45371248
4-(benzenesulfonamidomethyl)-N-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 124649627
4-(benzenesulfonamidomethyl)-N-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 124650011
4-(benzenesulfonamidomethyl)-N-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 51829674
4-(benzenesulfonamidomethyl)-N-[1-(3-chloroanilino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 73402238
4-[[(4-fluorophenyl)sulfonylamino]methyl]-N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 124649798
4-(benzenesulfonamidomethyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 124651597
2-(benzenesulfonamido)-N-(oxolan-2-ylmethyl)acetamide
CID 2942219
N-[(2R)-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 124649867
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-(benzenesulfonamidomethyl)-N-[(2R)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]cyclohexane-1-carboxamide
CID 124651648

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide (CID 41111646) is 4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide is C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@H]1CCCO1.
What is the InChIKey of 4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is JJEKIKXGXBDXQY-MKCYZYCBSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-16(21(26)23-15-19-6-5-13-30-19)25-22(27)18-11-9-17(10-12-18)14-24-31(28,29)20-7-3-2-4-8-20/h2-4,7-8,16-19,24H,5-6,9-15H2,1H3,(H,23,26)(H,25,27)/t16-,17?,18?,19+/m0/s1.
What are the key properties of 4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide?
4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonamidomethyl)-N-[(2S)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 41111646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).