N-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide

C21H29N3O5S — CID 89236492

IUPACN-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CC(CO)N(S(=O)(=O)c2ccc(C(=O)NC3CCCCC3)cc2)C1
InChIInChI=1S/C21H29N3O5S/c1-2-20(26)22-17-12-18(14-25)24(13-17)30(28,29)19-10-8-15(9-11-19)21(27)23-16-6-4-3-5-7-16/h2,8-11,16-18,25H,1,3-7,12-14H2,(H,22,26)(H,23,27)
InChIKeyBARZLLKCALRNQM-UHFFFAOYSA-N
MW435.55 g/mol
LogP1.18
Rot. Bonds7

About N-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide

N-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide (PubChem CID 89236492) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
PubChem CID89236492
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC NameN-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CC(CO)N(S(=O)(=O)c2ccc(C(=O)NC3CCCCC3)cc2)C1
InChIInChI=1S/C21H29N3O5S/c1-2-20(26)22-17-12-18(14-25)24(13-17)30(28,29)19-10-8-15(9-11-19)21(27)23-16-6-4-3-5-7-16/h2,8-11,16-18,25H,1,3-7,12-14H2,(H,22,26)(H,23,27)
InChIKeyBARZLLKCALRNQM-UHFFFAOYSA-N
XLogP1.18
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 51.18
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-[(3,5-dimethylphenyl)methyl]-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89237888
N-[1-(1-benzoylpiperidin-4-yl)sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide
CID 89237871
N-cyclohexyl-4-(4-ethylpiperazin-1-yl)sulfonylbenzamide
CID 109059487
N-(cyclopropylmethyl)-4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylbenzamide
CID 89239091
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
N-[2-(4-phenylphenyl)ethyl]-4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89238762
N-(2-phenylcyclopropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 78075590
N-cyclodecylprop-2-enamide
CID 18400354
N-(1-adamantylmethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236780
N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238384
N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89237765

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide (CID 89236492) is N-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CC(CO)N(S(=O)(=O)c2ccc(C(=O)NC3CCCCC3)cc2)C1.
What is the InChIKey of N-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
The InChIKey is BARZLLKCALRNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-2-20(26)22-17-12-18(14-25)24(13-17)30(28,29)19-10-8-15(9-11-19)21(27)23-16-6-4-3-5-7-16/h2,8-11,16-18,25H,1,3-7,12-14H2,(H,22,26)(H,23,27).
What are the key properties of N-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
N-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide has a molecular weight of 435.55 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[2-(hydroxymethyl)-4-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89236492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).