1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole

C24H18N2O5S — CID 22071269

IUPAC1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole
SMILESCS(=O)(=O)C1=C(n2cccc2)Oc2c(ccc3ccccc23)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H18N2O5S/c1-32(29,30)23-21(17-8-6-9-18(15-17)26(27)28)20-12-11-16-7-2-3-10-19(16)22(20)31-24(23)25-13-4-5-14-25/h2-15,21H,1H3
InChIKeyOLEKUCILRNQJJI-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.94
Rot. Bonds4

About 1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole

1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole (PubChem CID 22071269) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole.

Molecular Properties

Compound Name1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole
PubChem CID22071269
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC Name1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole
SMILESCS(=O)(=O)C1=C(n2cccc2)Oc2c(ccc3ccccc23)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H18N2O5S/c1-32(29,30)23-21(17-8-6-9-18(15-17)26(27)28)20-12-11-16-7-2-3-10-19(16)22(20)31-24(23)25-13-4-5-14-25/h2-15,21H,1H3
InChIKeyOLEKUCILRNQJJI-UHFFFAOYSA-N
XLogP4.94
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-acetyl-N-[3-cyano-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]acetamide
CID 19101008
diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate
CID 139068029
11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione
CID 155803578
6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 17026122
1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene
CID 102548755
(4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 40548919
1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole
CID 57073037
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
1-(3-nitrophenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 2857782
2-bromo-3-bromoimino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 155558187
2-(3-nitrophenyl)oxolan-3-amine
CID 79365956
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405

Frequently Asked Questions

What is the IUPAC name of 1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole?
The IUPAC name of 1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole (CID 22071269) is 1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole.
What is the SMILES notation for 1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole?
The canonical SMILES for 1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole is CS(=O)(=O)C1=C(n2cccc2)Oc2c(ccc3ccccc23)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole?
The InChIKey is OLEKUCILRNQJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5S/c1-32(29,30)23-21(17-8-6-9-18(15-17)26(27)28)20-12-11-16-7-2-3-10-19(16)22(20)31-24(23)25-13-4-5-14-25/h2-15,21H,1H3.
What are the key properties of 1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole?
1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole has a molecular weight of 446.48 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methylsulfonyl-4-(3-nitrophenyl)-4H-benzo[h]chromen-2-yl]pyrrole is sourced from PubChem (CID 22071269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).