1-methyl-4-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfamoyl]pyrrole-2-carboxamide

C17H21N3O3S — CID 94809720

IUPAC1-methyl-4-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfamoyl]pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N[C@H]2CCCCc3ccccc32)cc1C(N)=O
InChIInChI=1S/C17H21N3O3S/c1-20-11-13(10-16(20)17(18)21)24(22,23)19-15-9-5-3-7-12-6-2-4-8-14(12)15/h2,4,6,8,10-11,15,19H,3,5,7,9H2,1H3,(H2,18,21)/t15-/m0/s1
InChIKeyWTTXFTICBQXQIP-HNNXBMFYSA-N
MW347.44 g/mol
LogP1.87
Rot. Bonds4

About 1-methyl-4-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfamoyl]pyrrole-2-carboxamide

1-methyl-4-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfamoyl]pyrrole-2-carboxamide (PubChem CID 94809720) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-methyl-4-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfamoyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfamoyl]pyrrole-2-carboxamide
PubChem CID94809720
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-methyl-4-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfamoyl]pyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N[C@H]2CCCCc3ccccc32)cc1C(N)=O
InChIInChI=1S/C17H21N3O3S/c1-20-11-13(10-16(20)17(18)21)24(22,23)19-15-9-5-3-7-12-6-2-4-8-14(12)15/h2,4,6,8,10-11,15,19H,3,5,7,9H2,1H3,(H2,18,21)/t15-/m0/s1
InChIKeyWTTXFTICBQXQIP-HNNXBMFYSA-N
XLogP1.87
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 47065217
methyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)benzoate
CID 133235599
N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)methanesulfonamide
CID 71934404
1-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrole-2-carboxamide
CID 53087272
1-acetyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydroindole-5-sulfonamide
CID 3240386
1-acetyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 46361613
4-[[(3R)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 129470983
1-methyl-4-[[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]pyrrole-2-carboxamide
CID 95617018
N-(2,3-dihydro-1H-inden-1-yl)-3,4-dimethoxybenzenesulfonamide
CID 583390
1-(sulfamoylamino)-1,2,3,4-tetrahydronaphthalene
CID 45117542
N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanesulfonamide
CID 4650012
N-ethyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]-2,3-dihydroindole-1-carboxamide
CID 95065907

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfamoyl]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfamoyl]pyrrole-2-carboxamide (CID 94809720) is 1-methyl-4-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfamoyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfamoyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfamoyl]pyrrole-2-carboxamide is Cn1cc(S(=O)(=O)N[C@H]2CCCCc3ccccc32)cc1C(N)=O.
What is the InChIKey of 1-methyl-4-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfamoyl]pyrrole-2-carboxamide?
The InChIKey is WTTXFTICBQXQIP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-20-11-13(10-16(20)17(18)21)24(22,23)19-15-9-5-3-7-12-6-2-4-8-14(12)15/h2,4,6,8,10-11,15,19H,3,5,7,9H2,1H3,(H2,18,21)/t15-/m0/s1.
What are the key properties of 1-methyl-4-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfamoyl]pyrrole-2-carboxamide?
1-methyl-4-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfamoyl]pyrrole-2-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfamoyl]pyrrole-2-carboxamide is sourced from PubChem (CID 94809720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).