N-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide

C24H34N2O3S — CID 7921319

IUPACN-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H34N2O3S/c27-23(25-17-24-14-18-11-19(15-24)13-20(12-18)16-24)21-5-7-22(8-6-21)30(28,29)26-9-3-1-2-4-10-26/h5-8,18-20H,1-4,9-17H2,(H,25,27)
InChIKeyLNAVLUQZOTUMQY-UHFFFAOYSA-N
MW430.61 g/mol
LogP4.20
Rot. Bonds5

About N-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide

N-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide (PubChem CID 7921319) has the molecular formula C24H34N2O3S and a molecular weight of 430.61 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide
PubChem CID7921319
Molecular FormulaC24H34N2O3S
Molecular Weight430.61 g/mol
Exact Mass430.23
IUPAC NameN-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H34N2O3S/c27-23(25-17-24-14-18-11-19(15-24)13-20(12-18)16-24)21-5-7-22(8-6-21)30(28,29)26-9-3-1-2-4-10-26/h5-8,18-20H,1-4,9-17H2,(H,25,27)
InChIKeyLNAVLUQZOTUMQY-UHFFFAOYSA-N
XLogP4.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236780
N-(1-adamantylmethyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 38028874
4-(azepan-1-ylsulfonyl)-N-[[1-(dimethylamino)cyclohexyl]methyl]benzamide
CID 4881417
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
4-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)benzamide
CID 2666739
4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
CID 34991413
N-(1-adamantylmethyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 26202930
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 121122580
4-(azepan-1-ylsulfonyl)-N-(oxolan-3-ylmethyl)benzamide
CID 55659470
N-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26212163
N-(1-adamantylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26202942
dimethyl-[2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]ethyl]azanium
CID 4992823

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide?
The IUPAC name of N-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide (CID 7921319) is N-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide?
The InChIKey is LNAVLUQZOTUMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3S/c27-23(25-17-24-14-18-11-19(15-24)13-20(12-18)16-24)21-5-7-22(8-6-21)30(28,29)26-9-3-1-2-4-10-26/h5-8,18-20H,1-4,9-17H2,(H,25,27).
What are the key properties of N-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide?
N-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide has a molecular weight of 430.61 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide is sourced from PubChem (CID 7921319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).