4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole

C22H24N4O3S — CID 175034510

IUPAC4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
SMILESCc1ccc(C(=O)NCc2cnn(C)c2)cc1N(c1ccc2c(c1)CCC2)S(=O)O
InChIInChI=1S/C22H24N4O3S/c1-15-6-7-19(22(27)23-12-16-13-24-25(2)14-16)11-21(15)26(30(28)29)20-9-8-17-4-3-5-18(17)10-20/h6-11,13-14H,3-5,12H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyQNNVUOBYWFJMRF-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.42
Rot. Bonds6

About 4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole

4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole (PubChem CID 175034510) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
PubChem CID175034510
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
SMILESCc1ccc(C(=O)NCc2cnn(C)c2)cc1N(c1ccc2c(c1)CCC2)S(=O)O
InChIInChI=1S/C22H24N4O3S/c1-15-6-7-19(22(27)23-12-16-13-24-25(2)14-16)11-21(15)26(30(28)29)20-9-8-17-4-3-5-18(17)10-20/h6-11,13-14H,3-5,12H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyQNNVUOBYWFJMRF-UHFFFAOYSA-N
XLogP3.42
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole with MolForge

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Related Compounds

4-[[[3-(4-fluoro-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175036166
4-[[[3-(4-cyano-N-sulfinoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175036213
4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175036212
1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole
CID 175034715
4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole
CID 175038970
4-(dimethylamino)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375355
3-(dimethylamino)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375354
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
3-hydroxy-4-iodo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 113434699
3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 166888076
3-[(4-chlorophenyl)sulfonylamino]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 154630370
4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide
CID 107027465

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole?
The IUPAC name of 4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole (CID 175034510) is 4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole?
The canonical SMILES for 4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole is Cc1ccc(C(=O)NCc2cnn(C)c2)cc1N(c1ccc2c(c1)CCC2)S(=O)O.
What is the InChIKey of 4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole?
The InChIKey is QNNVUOBYWFJMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15-6-7-19(22(27)23-12-16-13-24-25(2)14-16)11-21(15)26(30(28)29)20-9-8-17-4-3-5-18(17)10-20/h6-11,13-14H,3-5,12H2,1-2H3,(H,23,27)(H,28,29).
What are the key properties of 4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole?
4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole has a molecular weight of 424.53 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[2,3-dihydro-1H-inden-5-yl(sulfino)amino]-4-methylbenzoyl]amino]methyl]-1-methylpyrazole is sourced from PubChem (CID 175034510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).