3-fluoro-N-[3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide

C24H21FN4O4S — CID 31830269

IUPAC3-fluoro-N-[3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)NNC(=O)Cc3c[nH]c4ccccc34)c2)cc1F
InChIInChI=1S/C24H21FN4O4S/c1-15-9-10-19(13-21(15)25)34(32,33)29-18-6-4-5-16(11-18)24(31)28-27-23(30)12-17-14-26-22-8-3-2-7-20(17)22/h2-11,13-14,26,29H,12H2,1H3,(H,27,30)(H,28,31)
InChIKeyDFCBMXUZXAYEKE-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.42
Rot. Bonds6

About 3-fluoro-N-[3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide

3-fluoro-N-[3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 31830269) has the molecular formula C24H21FN4O4S and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-fluoro-N-[3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID31830269
Molecular FormulaC24H21FN4O4S
Molecular Weight480.52 g/mol
Exact Mass480.13
IUPAC Name3-fluoro-N-[3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)NNC(=O)Cc3c[nH]c4ccccc34)c2)cc1F
InChIInChI=1S/C24H21FN4O4S/c1-15-9-10-19(13-21(15)25)34(32,33)29-18-6-4-5-16(11-18)24(31)28-27-23(30)12-17-14-26-22-8-3-2-7-20(17)22/h2-11,13-14,26,29H,12H2,1H3,(H,27,30)(H,28,31)
InChIKeyDFCBMXUZXAYEKE-UHFFFAOYSA-N
XLogP3.42
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide
CID 26932806
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)benzamide
CID 9416278
2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-N-methylbenzamide
CID 34752536
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide
CID 9412516
N-(2-ethyl-6-methylphenyl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 112770785
3-(benzenesulfonylmethyl)-N'-[2-(1H-indol-3-yl)acetyl]benzohydrazide
CID 46490610
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 27760804
3-[(4-ethoxyphenyl)sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 26710792
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(2,4,6-trimethylphenyl)benzamide
CID 78794508
N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 27658939
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(3-methoxypropyl)benzamide
CID 26593247
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-[4-(3-methylbutanoylamino)phenyl]benzamide
CID 33033434

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide (CID 31830269) is 3-fluoro-N-[3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NNC(=O)Cc3c[nH]c4ccccc34)c2)cc1F.
What is the InChIKey of 3-fluoro-N-[3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is DFCBMXUZXAYEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4S/c1-15-9-10-19(13-21(15)25)34(32,33)29-18-6-4-5-16(11-18)24(31)28-27-23(30)12-17-14-26-22-8-3-2-7-20(17)22/h2-11,13-14,26,29H,12H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 3-fluoro-N-[3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide?
3-fluoro-N-[3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 480.52 g/mol, XLogP of 3.42, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 31830269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).