[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone

C22H21ClN2O2S — CID 142899343

IUPAC[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)c2cc(Cl)ccc2NSc2ccc(OC(C)C)cc2)cn1
InChIInChI=1S/C22H21ClN2O2S/c1-14(2)27-18-7-9-19(10-8-18)28-25-21-11-6-17(23)12-20(21)22(26)16-5-4-15(3)24-13-16/h4-14,25H,1-3H3
InChIKeyHOLBDDPPOFICQO-UHFFFAOYSA-N
MW412.94 g/mol
LogP6.18
Rot. Bonds7

About [5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone

[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 142899343) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is [5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone
PubChem CID142899343
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC Name[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)c2cc(Cl)ccc2NSc2ccc(OC(C)C)cc2)cn1
InChIInChI=1S/C22H21ClN2O2S/c1-14(2)27-18-7-9-19(10-8-18)28-25-21-11-6-17(23)12-20(21)22(26)16-5-4-15(3)24-13-16/h4-14,25H,1-3H3
InChIKeyHOLBDDPPOFICQO-UHFFFAOYSA-N
XLogP6.18
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-2-ethenyl-3-(hydroxyamino)but-2-en-1-one
CID 142899319
[2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone
CID 88856971
4-acetyl-N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10387892
3,4-dichloro-N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 59485472
(5-chloro-2-methoxyphenyl)-(4-propan-2-yloxyphenyl)methanone
CID 43339575
N-[4-chloro-2-(3-chlorobenzoyl)phenyl]-4-propan-2-yloxybenzenesulfonamide
CID 10073118
N-(5-chloro-2-pyridinyl)-4-propan-2-yloxybenzamide
CID 33327699
N-[4-chloro-2-(1-hydroxy-2-methylpyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfinamide
CID 142899350
N-(4-chloro-2-methylphenyl)-6-methylpyridine-3-carboxamide
CID 18148116
(2,5-difluorophenyl)-(4-propan-2-yloxyphenyl)methanone
CID 63661997
N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]-4-(4-methyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 59788722
2,4-dichloro-N'-(4-propan-2-yloxybenzoyl)benzohydrazide
CID 4952081

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone (CID 142899343) is [5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)c2cc(Cl)ccc2NSc2ccc(OC(C)C)cc2)cn1.
What is the InChIKey of [5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is HOLBDDPPOFICQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c1-14(2)27-18-7-9-19(10-8-18)28-25-21-11-6-17(23)12-20(21)22(26)16-5-4-15(3)24-13-16/h4-14,25H,1-3H3.
What are the key properties of [5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone?
[5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 412.94 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[(4-propan-2-yloxyphenyl)sulfanylamino]phenyl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 142899343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).