N-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide

C21H20N2O4S — CID 14983429

IUPACN-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide
SMILESCC(=O)NC1=C2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]2[C@H](C=O)CC1
InChIInChI=1S/C21H20N2O4S/c1-14(25)22-18-12-11-15(13-24)21-20(18)17-9-5-6-10-19(17)23(21)28(26,27)16-7-3-2-4-8-16/h2-10,13,15,21H,11-12H2,1H3,(H,22,25)/t15-,21+/m0/s1
InChIKeyFLKDTJCNTBIENW-YCRPNKLZSA-N
MW396.47 g/mol
LogP2.72
Rot. Bonds4

About N-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide

N-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide (PubChem CID 14983429) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide
PubChem CID14983429
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide
SMILESCC(=O)NC1=C2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]2[C@H](C=O)CC1
InChIInChI=1S/C21H20N2O4S/c1-14(25)22-18-12-11-15(13-24)21-20(18)17-9-5-6-10-19(17)23(21)28(26,27)16-7-3-2-4-8-16/h2-10,13,15,21H,11-12H2,1H3,(H,22,25)/t15-,21+/m0/s1
InChIKeyFLKDTJCNTBIENW-YCRPNKLZSA-N
XLogP2.72
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(4-acetamidophenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 70189180
N-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide
CID 10710912
5-(benzenesulfonyl)-4-cyclopropyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 45485436
methyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate
CID 102042186
1-(benzenesulfonyl)-N-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 126803928
N-[2-chloro-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]acetamide
CID 23853086
methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate
CID 132552350
1-(benzenesulfonyl)-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 110387691
(2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845565
N-[4-[[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 6553976
dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
CID 10026474
N-cyclopropyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzamide
CID 109058375

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide?
The IUPAC name of N-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide (CID 14983429) is N-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide.
What is the SMILES notation for N-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide?
The canonical SMILES for N-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide is CC(=O)NC1=C2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]2[C@H](C=O)CC1.
What is the InChIKey of N-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide?
The InChIKey is FLKDTJCNTBIENW-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-14(25)22-18-12-11-15(13-24)21-20(18)17-9-5-6-10-19(17)23(21)28(26,27)16-7-3-2-4-8-16/h2-10,13,15,21H,11-12H2,1H3,(H,22,25)/t15-,21+/m0/s1.
What are the key properties of N-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide?
N-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide is sourced from PubChem (CID 14983429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).