2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide

C27H37N3O4S — CID 38029110

IUPAC2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N(C)Cc3cccnc3)C[C@H]2C(C)C)cc1
InChIInChI=1S/C27H37N3O4S/c1-19(2)26-14-22(15-27(31)30(4)18-21-7-6-12-28-16-21)20(3)13-23(26)17-29-35(32,33)25-10-8-24(34-5)9-11-25/h6-13,16,19,22-23,26,29H,14-15,17-18H2,1-5H3/t22-,23-,26-/m0/s1
InChIKeySLNVCNGGDOMGBY-FXSPECFOSA-N
MW499.68 g/mol
LogP4.27
Rot. Bonds10

About 2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide

2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 38029110) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
PubChem CID38029110
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N(C)Cc3cccnc3)C[C@H]2C(C)C)cc1
InChIInChI=1S/C27H37N3O4S/c1-19(2)26-14-22(15-27(31)30(4)18-21-7-6-12-28-16-21)20(3)13-23(26)17-29-35(32,33)25-10-8-24(34-5)9-11-25/h6-13,16,19,22-23,26,29H,14-15,17-18H2,1-5H3/t22-,23-,26-/m0/s1
InChIKeySLNVCNGGDOMGBY-FXSPECFOSA-N
XLogP4.27
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide (CID 38029110) is 2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N(C)Cc3cccnc3)C[C@H]2C(C)C)cc1.
What is the InChIKey of 2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is SLNVCNGGDOMGBY-FXSPECFOSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-19(2)26-14-22(15-27(31)30(4)18-21-7-6-12-28-16-21)20(3)13-23(26)17-29-35(32,33)25-10-8-24(34-5)9-11-25/h6-13,16,19,22-23,26,29H,14-15,17-18H2,1-5H3/t22-,23-,26-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?
2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 499.68 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 38029110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).