N-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide

C24H27N3O5S — CID 10695655

IUPACN-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide
SMILESCCCN(C(C)=O)[C@@H]1C=CC[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@@]21[N+](=O)[O-]
InChIInChI=1S/C24H27N3O5S/c1-4-16-25(18(3)28)22-10-7-11-23-24(22,27(29)30)20-8-5-6-9-21(20)26(23)33(31,32)19-14-12-17(2)13-15-19/h5-10,12-15,22-23H,4,11,16H2,1-3H3/t22-,23+,24+/m1/s1
InChIKeyQZSIGMWCKUUXJV-SGNDLWITSA-N
MW469.56 g/mol
LogP3.63
Rot. Bonds6

About N-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide

N-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide (PubChem CID 10695655) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide.

Molecular Properties

Compound NameN-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide
PubChem CID10695655
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC NameN-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide
SMILESCCCN(C(C)=O)[C@@H]1C=CC[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@@]21[N+](=O)[O-]
InChIInChI=1S/C24H27N3O5S/c1-4-16-25(18(3)28)22-10-7-11-23-24(22,27(29)30)20-8-5-6-9-21(20)26(23)33(31,32)19-14-12-17(2)13-15-19/h5-10,12-15,22-23H,4,11,16H2,1-3H3/t22-,23+,24+/m1/s1
InChIKeyQZSIGMWCKUUXJV-SGNDLWITSA-N
XLogP3.63
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate
CID 139050695
(5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline
CID 154709295
(1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile
CID 172908256
(4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one
CID 139072128
2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile
CID 135034849
methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate
CID 10950243
1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone
CID 14197486
2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 10685557
(1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
CID 177392311
ethyl 2-[(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenyl-2,4-dihydroquinolin-4-yl]acetate
CID 134948613
(4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one
CID 139189880
[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone
CID 17340817

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide?
The IUPAC name of N-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide (CID 10695655) is N-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide.
What is the SMILES notation for N-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide?
The canonical SMILES for N-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide is CCCN(C(C)=O)[C@@H]1C=CC[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@@]21[N+](=O)[O-].
What is the InChIKey of N-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide?
The InChIKey is QZSIGMWCKUUXJV-SGNDLWITSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-4-16-25(18(3)28)22-10-7-11-23-24(22,27(29)30)20-8-5-6-9-21(20)26(23)33(31,32)19-14-12-17(2)13-15-19/h5-10,12-15,22-23H,4,11,16H2,1-3H3/t22-,23+,24+/m1/s1.
What are the key properties of N-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide?
N-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide has a molecular weight of 469.56 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide is sourced from PubChem (CID 10695655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).