N-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide

C27H34N2O5S — CID 30837376

IUPACN-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide
SMILESO=C(NC1CCCCCC1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C27H34N2O5S/c30-26(28-22-10-6-1-2-7-11-22)27(21-8-4-3-5-9-21)14-16-29(17-15-27)35(31,32)23-12-13-24-25(20-23)34-19-18-33-24/h3-5,8-9,12-13,20,22H,1-2,6-7,10-11,14-19H2,(H,28,30)
InChIKeyGPMMRJGRGDERMJ-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.02
Rot. Bonds5

About N-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide

N-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide (PubChem CID 30837376) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide
PubChem CID30837376
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC NameN-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide
SMILESO=C(NC1CCCCCC1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C27H34N2O5S/c30-26(28-22-10-6-1-2-7-11-22)27(21-8-4-3-5-9-21)14-16-29(17-15-27)35(31,32)23-12-13-24-25(20-23)34-19-18-33-24/h3-5,8-9,12-13,20,22H,1-2,6-7,10-11,14-19H2,(H,28,30)
InChIKeyGPMMRJGRGDERMJ-UHFFFAOYSA-N
XLogP4.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide (CID 30837376) is N-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide is O=C(NC1CCCCCC1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide?
The InChIKey is GPMMRJGRGDERMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S/c30-26(28-22-10-6-1-2-7-11-22)27(21-8-4-3-5-9-21)14-16-29(17-15-27)35(31,32)23-12-13-24-25(20-23)34-19-18-33-24/h3-5,8-9,12-13,20,22H,1-2,6-7,10-11,14-19H2,(H,28,30).
What are the key properties of N-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide?
N-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide has a molecular weight of 498.65 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 30837376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).