2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid

C21H30N2O5S — CID 38029524

IUPAC2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)O)C[C@H]2C(C)C)cc1
InChIInChI=1S/C21H30N2O5S/c1-13(2)20-10-16(11-21(25)26)14(3)9-17(20)12-22-29(27,28)19-7-5-18(6-8-19)23-15(4)24/h5-9,13,16-17,20,22H,10-12H2,1-4H3,(H,23,24)(H,25,26)/t16-,17-,20-/m0/s1
InChIKeyNRWRVEGWTPFLSD-ZWOKBUDYSA-N
MW422.55 g/mol
LogP3.25
Rot. Bonds8

About 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid

2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (PubChem CID 38029524) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
PubChem CID38029524
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)O)C[C@H]2C(C)C)cc1
InChIInChI=1S/C21H30N2O5S/c1-13(2)20-10-16(11-21(25)26)14(3)9-17(20)12-22-29(27,28)19-7-5-18(6-8-19)23-15(4)24/h5-9,13,16-17,20,22H,10-12H2,1-4H3,(H,23,24)(H,25,26)/t16-,17-,20-/m0/s1
InChIKeyNRWRVEGWTPFLSD-ZWOKBUDYSA-N
XLogP3.25
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3-hydroxycyclopentyl)methylsulfamoyl]phenyl]acetamide
CID 103270149
N-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfamoyl]phenyl]acetamide
CID 7309353
N-[4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]phenyl]acetamide
CID 115302862
N-[(4-fluorophenyl)methyl]-2-[(1S,4R,5S)-2-methyl-5-propan-2-yl-4-[(propylsulfonylamino)methyl]cyclohex-2-en-1-yl]acetamide
CID 162809002
N-[4-[[1-(2-methylpropyl)piperidin-4-yl]methylsulfamoyl]phenyl]acetamide
CID 110291740
N-[4-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propyl]sulfamoyl]phenyl]acetamide
CID 2179183
(2S)-N-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-hydroxypropanamide
CID 167949883
N-[4-[(2-amino-2-cyclopropylethyl)sulfamoyl]phenyl]acetamide
CID 63764900
N-[4-[2-[cyclopropyl(methylsulfonyl)amino]ethylsulfamoyl]phenyl]acetamide
CID 113065192
N-[5-[[(1S,4R,6S)-3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-pyridinyl]acetamide
CID 163124244
methyl (2R)-3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate
CID 96543237
methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate
CID 71847844

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (CID 38029524) is 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)O)C[C@H]2C(C)C)cc1.
What is the InChIKey of 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The InChIKey is NRWRVEGWTPFLSD-ZWOKBUDYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-13(2)20-10-16(11-21(25)26)14(3)9-17(20)12-22-29(27,28)19-7-5-18(6-8-19)23-15(4)24/h5-9,13,16-17,20,22H,10-12H2,1-4H3,(H,23,24)(H,25,26)/t16-,17-,20-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid has a molecular weight of 422.55 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 38029524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).