N-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C25H34N2O3S — CID 24505760

IUPACN-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C25H34N2O3S/c1-18(2)22-8-7-9-23(19(3)4)25(22)26-24(28)15-12-20-10-13-21(14-11-20)31(29,30)27-16-5-6-17-27/h7-11,13-14,18-19H,5-6,12,15-17H2,1-4H3,(H,26,28)
InChIKeyKTVKHPZDCVFRQV-UHFFFAOYSA-N
MW442.63 g/mol
LogP5.29
Rot. Bonds8

About N-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

N-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 24505760) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID24505760
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C25H34N2O3S/c1-18(2)22-8-7-9-23(19(3)4)25(22)26-24(28)15-12-20-10-13-21(14-11-20)31(29,30)27-16-5-6-17-27/h7-11,13-14,18-19H,5-6,12,15-17H2,1-4H3,(H,26,28)
InChIKeyKTVKHPZDCVFRQV-UHFFFAOYSA-N
XLogP5.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 16567459
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55771343
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-methyl-2-pyridinyl)propanamide
CID 35036483
N-(3-acetylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9244621
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide
CID 55508158
N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17468734
(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid
CID 119368533
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 24508868
N-pyridin-4-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27700420
N-(2-methyl-6-propan-2-ylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2701412
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557940

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 24505760) is N-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is KTVKHPZDCVFRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-18(2)22-8-7-9-23(19(3)4)25(22)26-24(28)15-12-20-10-13-21(14-11-20)31(29,30)27-16-5-6-17-27/h7-11,13-14,18-19H,5-6,12,15-17H2,1-4H3,(H,26,28).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
N-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 442.63 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 24505760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).