N-(2-cyclohexylethyl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide

C26H39N3O4S — CID 89237004

IUPACN-(2-cyclohexylethyl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(C(=O)NCCC3CCCCC3)cc2)C1(C)C
InChIInChI=1S/C26H39N3O4S/c1-6-23(30)28-22-18-25(2,3)29(26(22,4)5)34(32,33)21-14-12-20(13-15-21)24(31)27-17-16-19-10-8-7-9-11-19/h6,12-15,19,22H,1,7-11,16-18H2,2-5H3,(H,27,31)(H,28,30)
InChIKeyAOSYZLSFNTYQTL-UHFFFAOYSA-N
MW489.68 g/mol
LogP4.01
Rot. Bonds8

About N-(2-cyclohexylethyl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide

N-(2-cyclohexylethyl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide (PubChem CID 89237004) has the molecular formula C26H39N3O4S and a molecular weight of 489.68 g/mol. Its IUPAC name is N-(2-cyclohexylethyl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-cyclohexylethyl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
PubChem CID89237004
Molecular FormulaC26H39N3O4S
Molecular Weight489.68 g/mol
Exact Mass489.27
IUPAC NameN-(2-cyclohexylethyl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(C(=O)NCCC3CCCCC3)cc2)C1(C)C
InChIInChI=1S/C26H39N3O4S/c1-6-23(30)28-22-18-25(2,3)29(26(22,4)5)34(32,33)21-14-12-20(13-15-21)24(31)27-17-16-19-10-8-7-9-11-19/h6,12-15,19,22H,1,7-11,16-18H2,2-5H3,(H,27,31)(H,28,30)
InChIKeyAOSYZLSFNTYQTL-UHFFFAOYSA-N
XLogP4.01
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89238920
N-(2,3-dihydro-1H-inden-2-yl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89237048
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
CID 89236618
N-[2,2,5,5-tetramethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpyrrolidin-3-yl]prop-2-enamide
CID 89237160
N-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide
CID 89237937
N-[2-(4-chlorophenyl)ethyl]-4-[2,2,6,6-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236085
N-[2-(oxan-4-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71454790
N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide
CID 89238737
N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide
CID 89236692
4-bromo-N-(2-cyclohexylethyl)benzamide
CID 63524562
N-(cyclopropylmethyl)-4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylbenzamide
CID 89239091
N-[(4-tert-butylphenyl)methyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide
CID 89236636

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexylethyl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(2-cyclohexylethyl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide (CID 89237004) is N-(2-cyclohexylethyl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(2-cyclohexylethyl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(2-cyclohexylethyl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(C(=O)NCCC3CCCCC3)cc2)C1(C)C.
What is the InChIKey of N-(2-cyclohexylethyl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
The InChIKey is AOSYZLSFNTYQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4S/c1-6-23(30)28-22-18-25(2,3)29(26(22,4)5)34(32,33)21-14-12-20(13-15-21)24(31)27-17-16-19-10-8-7-9-11-19/h6,12-15,19,22H,1,7-11,16-18H2,2-5H3,(H,27,31)(H,28,30).
What are the key properties of N-(2-cyclohexylethyl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
N-(2-cyclohexylethyl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide has a molecular weight of 489.68 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylethyl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89237004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).