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

C27H33N3O4S — CID 89237048

IUPACN-(2,3-dihydro-1H-inden-2-yl)-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)NC3Cc4ccccc4C3)cc2)C1(C)C
InChIInChI=1S/C27H33N3O4S/c1-6-24(31)29-23-17-26(2,3)30(27(23,4)5)35(33,34)22-13-11-18(12-14-22)25(32)28-21-15-19-9-7-8-10-20(19)16-21/h6-14,21,23H,1,15-17H2,2-5H3,(H,28,32)(H,29,31)
InChIKeyBBGBAIYZGYFLJO-UHFFFAOYSA-N
MW495.65 g/mol
LogP3.21
Rot. Bonds6

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

N-(2,3-dihydro-1H-inden-2-yl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide (PubChem CID 89237048) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-yl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-2-yl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide
PubChem CID89237048
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC NameN-(2,3-dihydro-1H-inden-2-yl)-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)NC3Cc4ccccc4C3)cc2)C1(C)C
InChIInChI=1S/C27H33N3O4S/c1-6-24(31)29-23-17-26(2,3)30(27(23,4)5)35(33,34)22-13-11-18(12-14-22)25(32)28-21-15-19-9-7-8-10-20(19)16-21/h6-14,21,23H,1,15-17H2,2-5H3,(H,28,32)(H,29,31)
InChIKeyBBGBAIYZGYFLJO-UHFFFAOYSA-N
XLogP3.21
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.21
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-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]sulfonyl-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide
CID 89237937
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-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide
CID 89238206
N-[2-(4-chlorophenyl)ethyl]-4-[2,2,6,6-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236085
N-[2,2,6,6-tetramethyl-1-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide
CID 89238605
N-[2,2,5,5-tetramethyl-1-[1-(3-phenylpropanoyl)piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide
CID 89238925
N-(2,3-dihydro-1H-inden-2-yl)benzamide
CID 2823441
N-[2,2,5,5-tetramethyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonylpyrrolidin-3-yl]prop-2-enamide
CID 89236692
N-(2,3-dihydro-1H-inden-2-yl)-4-hydroxybenzamide
CID 104694730
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,2,6,6-tetramethylpiperidin-4-yl]prop-2-enamide
CID 89236320
N-(2,3-dihydro-1H-inden-2-yl)-4-phenylbenzamide
CID 70291620

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide (CID 89237048) is N-(2,3-dihydro-1H-inden-2-yl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-yl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-2-yl)-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)NC3Cc4ccccc4C3)cc2)C1(C)C.
What is the InChIKey of N-(2,3-dihydro-1H-inden-2-yl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
The InChIKey is BBGBAIYZGYFLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-6-24(31)29-23-17-26(2,3)30(27(23,4)5)35(33,34)22-13-11-18(12-14-22)25(32)28-21-15-19-9-7-8-10-20(19)16-21/h6-14,21,23H,1,15-17H2,2-5H3,(H,28,32)(H,29,31).
What are the key properties of N-(2,3-dihydro-1H-inden-2-yl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide?
N-(2,3-dihydro-1H-inden-2-yl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide has a molecular weight of 495.65 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-2-yl)-4-[2,2,5,5-tetramethyl-3-(prop-2-enoylamino)pyrrolidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89237048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).