3-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonylamino]-4-piperidin-1-ylbenzamide

C21H24ClN3O4S — CID 95772750

IUPAC3-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonylamino]-4-piperidin-1-ylbenzamide
SMILESC[C@H]1Cc2cc(S(=O)(=O)Nc3cc(C(N)=O)ccc3N3CCCCC3)cc(Cl)c2O1
InChIInChI=1S/C21H24ClN3O4S/c1-13-9-15-10-16(12-17(22)20(15)29-13)30(27,28)24-18-11-14(21(23)26)5-6-19(18)25-7-3-2-4-8-25/h5-6,10-13,24H,2-4,7-9H2,1H3,(H2,23,26)/t13-/m0/s1
InChIKeyQFGDPUIKEIDUSN-ZDUSSCGKSA-N
MW449.96 g/mol
LogP3.55
Rot. Bonds5

About 3-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonylamino]-4-piperidin-1-ylbenzamide

3-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonylamino]-4-piperidin-1-ylbenzamide (PubChem CID 95772750) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonylamino]-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonylamino]-4-piperidin-1-ylbenzamide
PubChem CID95772750
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name3-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonylamino]-4-piperidin-1-ylbenzamide
SMILESC[C@H]1Cc2cc(S(=O)(=O)Nc3cc(C(N)=O)ccc3N3CCCCC3)cc(Cl)c2O1
InChIInChI=1S/C21H24ClN3O4S/c1-13-9-15-10-16(12-17(22)20(15)29-13)30(27,28)24-18-11-14(21(23)26)5-6-19(18)25-7-3-2-4-8-25/h5-6,10-13,24H,2-4,7-9H2,1H3,(H2,23,26)/t13-/m0/s1
InChIKeyQFGDPUIKEIDUSN-ZDUSSCGKSA-N
XLogP3.55
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292378
4-[(2-piperidin-1-ylphenyl)sulfamoyl]benzamide
CID 51263382
N-(5-carbamoyl-2-piperidin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 30778995
N-(2-amino-2-methylpropyl)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 119988501
3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292374
N-(5-carbamoyl-2-piperidin-1-ylphenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 24675949
3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 50766822
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 24653936
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054006
3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 41270258
N-cyclooctyl-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide
CID 20968018
3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614118

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonylamino]-4-piperidin-1-ylbenzamide?
The IUPAC name of 3-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonylamino]-4-piperidin-1-ylbenzamide (CID 95772750) is 3-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonylamino]-4-piperidin-1-ylbenzamide.
What is the SMILES notation for 3-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonylamino]-4-piperidin-1-ylbenzamide?
The canonical SMILES for 3-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonylamino]-4-piperidin-1-ylbenzamide is C[C@H]1Cc2cc(S(=O)(=O)Nc3cc(C(N)=O)ccc3N3CCCCC3)cc(Cl)c2O1.
What is the InChIKey of 3-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonylamino]-4-piperidin-1-ylbenzamide?
The InChIKey is QFGDPUIKEIDUSN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-13-9-15-10-16(12-17(22)20(15)29-13)30(27,28)24-18-11-14(21(23)26)5-6-19(18)25-7-3-2-4-8-25/h5-6,10-13,24H,2-4,7-9H2,1H3,(H2,23,26)/t13-/m0/s1.
What are the key properties of 3-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonylamino]-4-piperidin-1-ylbenzamide?
3-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonylamino]-4-piperidin-1-ylbenzamide has a molecular weight of 449.96 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonylamino]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 95772750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).