[3-(benzenesulfonylmethyl)phenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone

C22H22N2O3S — CID 47046962

IUPAC[3-(benzenesulfonylmethyl)phenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone
SMILESCC(C)/N=c1\ccccn1C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H22N2O3S/c1-17(2)23-21-13-6-7-14-24(21)22(25)19-10-8-9-18(15-19)16-28(26,27)20-11-4-3-5-12-20/h3-15,17H,16H2,1-2H3/b23-21+
InChIKeyOEOXCSQKOJOMMN-XTQSDGFTSA-N
MW394.50 g/mol
LogP3.46
Rot. Bonds5

About [3-(benzenesulfonylmethyl)phenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone

[3-(benzenesulfonylmethyl)phenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone (PubChem CID 47046962) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is [3-(benzenesulfonylmethyl)phenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(benzenesulfonylmethyl)phenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone
PubChem CID47046962
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name[3-(benzenesulfonylmethyl)phenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone
SMILESCC(C)/N=c1\ccccn1C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H22N2O3S/c1-17(2)23-21-13-6-7-14-24(21)22(25)19-10-8-9-18(15-19)16-28(26,27)20-11-4-3-5-12-20/h3-15,17H,16H2,1-2H3/b23-21+
InChIKeyOEOXCSQKOJOMMN-XTQSDGFTSA-N
XLogP3.46
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzenesulfonylmethyl)-N-(2-hydroxypropyl)benzamide
CID 78887849
2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid
CID 119198774
[3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone
CID 119403801
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 124690886
2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119193442
[3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620529
N-(2-methoxyphenyl)-N-methyl-4-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide
CID 16611942
[3-(benzenesulfonylmethyl)phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 46492077
[2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride
CID 119469703
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 51958382
[3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119652101
N-[2-(benzenesulfonyl)ethyl]-3-(benzenesulfonylmethyl)benzamide
CID 55844593

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonylmethyl)phenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone?
The IUPAC name of [3-(benzenesulfonylmethyl)phenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone (CID 47046962) is [3-(benzenesulfonylmethyl)phenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone.
What is the SMILES notation for [3-(benzenesulfonylmethyl)phenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone?
The canonical SMILES for [3-(benzenesulfonylmethyl)phenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone is CC(C)/N=c1\ccccn1C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-(benzenesulfonylmethyl)phenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone?
The InChIKey is OEOXCSQKOJOMMN-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-17(2)23-21-13-6-7-14-24(21)22(25)19-10-8-9-18(15-19)16-28(26,27)20-11-4-3-5-12-20/h3-15,17H,16H2,1-2H3/b23-21+.
What are the key properties of [3-(benzenesulfonylmethyl)phenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone?
[3-(benzenesulfonylmethyl)phenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone has a molecular weight of 394.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonylmethyl)phenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone is sourced from PubChem (CID 47046962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).