N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide

C24H29N3O5S — CID 89237888

IUPACN-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CC(CO)N(S(=O)(=O)c2ccc(C(=O)NCc3cc(C)cc(C)c3)cc2)C1
InChIInChI=1S/C24H29N3O5S/c1-4-23(29)26-20-12-21(15-28)27(14-20)33(31,32)22-7-5-19(6-8-22)24(30)25-13-18-10-16(2)9-17(3)11-18/h4-11,20-21,28H,1,12-15H2,2-3H3,(H,25,30)(H,26,29)
InChIKeyUHSSKYFLNSRTGP-UHFFFAOYSA-N
MW471.58 g/mol
LogP1.66
Rot. Bonds8

About N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide

N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide (PubChem CID 89237888) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
PubChem CID89237888
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC NameN-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CC(CO)N(S(=O)(=O)c2ccc(C(=O)NCc3cc(C)cc(C)c3)cc2)C1
InChIInChI=1S/C24H29N3O5S/c1-4-23(29)26-20-12-21(15-28)27(14-20)33(31,32)22-7-5-19(6-8-22)24(30)25-13-18-10-16(2)9-17(3)11-18/h4-11,20-21,28H,1,12-15H2,2-3H3,(H,25,30)(H,26,29)
InChIKeyUHSSKYFLNSRTGP-UHFFFAOYSA-N
XLogP1.66
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89236492
N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237355
N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238513
N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236684
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238995
N-(cyclopropylmethyl)-4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylbenzamide
CID 89239091
N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238384
N-[(4-tert-butylphenyl)methyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide
CID 89236636
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]benzamide
CID 89236945
N-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide
CID 89237871
N-[2-(3,4-dimethylphenyl)ethyl]-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89237855
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide (CID 89237888) is N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CC(CO)N(S(=O)(=O)c2ccc(C(=O)NCc3cc(C)cc(C)c3)cc2)C1.
What is the InChIKey of N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
The InChIKey is UHSSKYFLNSRTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-4-23(29)26-20-12-21(15-28)27(14-20)33(31,32)22-7-5-19(6-8-22)24(30)25-13-18-10-16(2)9-17(3)11-18/h4-11,20-21,28H,1,12-15H2,2-3H3,(H,25,30)(H,26,29).
What are the key properties of N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide has a molecular weight of 471.58 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89237888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).