N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide

C26H31NO3S — CID 71512182

IUPACN-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#Cc2ccccc2)C[C@@]23C[C@@H]2[C@H](O)CC(C)(C)C3)cc1
InChIInChI=1S/C26H31NO3S/c1-20-11-13-22(14-12-20)31(29,30)27(15-7-10-21-8-5-4-6-9-21)19-26-16-23(26)24(28)17-25(2,3)18-26/h4-6,8-9,11-14,23-24,28H,15-19H2,1-3H3/t23-,24-,26+/m1/s1
InChIKeyVCJZQARXPFLRQX-MZKUHISZSA-N
MW437.61 g/mol
LogP4.22
Rot. Bonds5

About N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide

N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide (PubChem CID 71512182) has the molecular formula C26H31NO3S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
PubChem CID71512182
Molecular FormulaC26H31NO3S
Molecular Weight437.61 g/mol
Exact Mass437.20
IUPAC NameN-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#Cc2ccccc2)C[C@@]23C[C@@H]2[C@H](O)CC(C)(C)C3)cc1
InChIInChI=1S/C26H31NO3S/c1-20-11-13-22(14-12-20)31(29,30)27(15-7-10-21-8-5-4-6-9-21)19-26-16-23(26)24(28)17-25(2,3)18-26/h4-6,8-9,11-14,23-24,28H,15-19H2,1-3H3/t23-,24-,26+/m1/s1
InChIKeyVCJZQARXPFLRQX-MZKUHISZSA-N
XLogP4.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The IUPAC name of N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide (CID 71512182) is N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide.
What is the SMILES notation for N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The canonical SMILES for N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC#Cc2ccccc2)C[C@@]23C[C@@H]2[C@H](O)CC(C)(C)C3)cc1.
What is the InChIKey of N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The InChIKey is VCJZQARXPFLRQX-MZKUHISZSA-N. The full InChI is InChI=1S/C26H31NO3S/c1-20-11-13-22(14-12-20)31(29,30)27(15-7-10-21-8-5-4-6-9-21)19-26-16-23(26)24(28)17-25(2,3)18-26/h4-6,8-9,11-14,23-24,28H,15-19H2,1-3H3/t23-,24-,26+/m1/s1.
What are the key properties of N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide has a molecular weight of 437.61 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 71512182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).