5-(octylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide

C22H37N3O3S — CID 3418480

IUPAC5-(octylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
SMILESCCCCCCCCS(=O)(=O)Nc1ccc(N2CCCC2)c(C(=O)NC(C)C)c1
InChIInChI=1S/C22H37N3O3S/c1-4-5-6-7-8-11-16-29(27,28)24-19-12-13-21(25-14-9-10-15-25)20(17-19)22(26)23-18(2)3/h12-13,17-18,24H,4-11,14-16H2,1-3H3,(H,23,26)
InChIKeyYHBRPNSYZRRWLS-UHFFFAOYSA-N
MW423.62 g/mol
LogP4.53
Rot. Bonds12

About 5-(octylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide

5-(octylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide (PubChem CID 3418480) has the molecular formula C22H37N3O3S and a molecular weight of 423.62 g/mol. Its IUPAC name is 5-(octylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-(octylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
PubChem CID3418480
Molecular FormulaC22H37N3O3S
Molecular Weight423.62 g/mol
Exact Mass423.26
IUPAC Name5-(octylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
SMILESCCCCCCCCS(=O)(=O)Nc1ccc(N2CCCC2)c(C(=O)NC(C)C)c1
InChIInChI=1S/C22H37N3O3S/c1-4-5-6-7-8-11-16-29(27,28)24-19-12-13-21(25-14-9-10-15-25)20(17-19)22(26)23-18(2)3/h12-13,17-18,24H,4-11,14-16H2,1-3H3,(H,23,26)
InChIKeyYHBRPNSYZRRWLS-UHFFFAOYSA-N
XLogP4.53
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(butylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 42751690
N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]ethanesulfonamide
CID 42751719
ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate
CID 42751125
N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 5204390
5-(decanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide
CID 4546349
N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide
CID 7230917
5-[(4-fluorophenyl)sulfonylamino]-2-piperazin-1-yl-N-propan-2-ylbenzamide
CID 20972171
5-(dimethylsulfamoyl)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 29198666
5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide
CID 42755821
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(octanoylamino)-N-propan-2-ylbenzamide
CID 3487078
N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 7214649
N-butan-2-yl-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3483776

Frequently Asked Questions

What is the IUPAC name of 5-(octylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-(octylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide (CID 3418480) is 5-(octylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-(octylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-(octylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide is CCCCCCCCS(=O)(=O)Nc1ccc(N2CCCC2)c(C(=O)NC(C)C)c1.
What is the InChIKey of 5-(octylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide?
The InChIKey is YHBRPNSYZRRWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3S/c1-4-5-6-7-8-11-16-29(27,28)24-19-12-13-21(25-14-9-10-15-25)20(17-19)22(26)23-18(2)3/h12-13,17-18,24H,4-11,14-16H2,1-3H3,(H,23,26).
What are the key properties of 5-(octylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide?
5-(octylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide has a molecular weight of 423.62 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(octylsulfonylamino)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 3418480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).