N-[(1S)-1-(1-adamantyl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

C25H36N2O4S — CID 51873180

IUPACN-[(1S)-1-(1-adamantyl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC[C@H](NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H36N2O4S/c1-3-23(25-14-17-10-18(15-25)12-19(11-17)16-25)26-24(28)20-6-7-21(31-2)22(13-20)32(29,30)27-8-4-5-9-27/h6-7,13,17-19,23H,3-5,8-12,14-16H2,1-2H3,(H,26,28)/t17?,18?,19?,23-,25?/m0/s1
InChIKeyOVNRNHVVYQRTQH-HBRISMIWSA-N
MW460.64 g/mol
LogP4.20
Rot. Bonds7

About N-[(1S)-1-(1-adamantyl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(1S)-1-(1-adamantyl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 51873180) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID51873180
Molecular FormulaC25H36N2O4S
Molecular Weight460.64 g/mol
Exact Mass460.24
IUPAC NameN-[(1S)-1-(1-adamantyl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC[C@H](NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H36N2O4S/c1-3-23(25-14-17-10-18(15-25)12-19(11-17)16-25)26-24(28)20-6-7-21(31-2)22(13-20)32(29,30)27-8-4-5-9-27/h6-7,13,17-19,23H,3-5,8-12,14-16H2,1-2H3,(H,26,28)/t17?,18?,19?,23-,25?/m0/s1
InChIKeyOVNRNHVVYQRTQH-HBRISMIWSA-N
XLogP4.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(1-adamantyl)propyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 51872779
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509204
4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 35121300
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
N-[1-(1-adamantyl)ethyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 4545371
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558
3-(azepan-1-ylsulfonyl)-4-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 26880737
3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883151
4-methoxy-N-(2-methylpentan-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 49366498
4-methoxy-N-pentyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742279
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27773305
3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 18145727

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (CID 51873180) is N-[(1S)-1-(1-adamantyl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is CC[C@H](NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is OVNRNHVVYQRTQH-HBRISMIWSA-N. The full InChI is InChI=1S/C25H36N2O4S/c1-3-23(25-14-17-10-18(15-25)12-19(11-17)16-25)26-24(28)20-6-7-21(31-2)22(13-20)32(29,30)27-8-4-5-9-27/h6-7,13,17-19,23H,3-5,8-12,14-16H2,1-2H3,(H,26,28)/t17?,18?,19?,23-,25?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(1S)-1-(1-adamantyl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 460.64 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 51873180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).