N-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide

C23H22ClN3O5S — CID 55544586

IUPACN-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide
SMILESCc1ccc(C(=O)NNC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)cc1NS(C)(=O)=O
InChIInChI=1S/C23H22ClN3O5S/c1-15-3-6-18(13-21(15)27-33(2,30)31)23(29)26-25-22(28)17-7-4-16(5-8-17)14-32-20-11-9-19(24)10-12-20/h3-13,27H,14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyMRVKYWMSPHNCEO-UHFFFAOYSA-N
MW487.97 g/mol
LogP3.67
Rot. Bonds7

About N-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide

N-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide (PubChem CID 55544586) has the molecular formula C23H22ClN3O5S and a molecular weight of 487.97 g/mol. Its IUPAC name is N-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide
PubChem CID55544586
Molecular FormulaC23H22ClN3O5S
Molecular Weight487.97 g/mol
Exact Mass487.10
IUPAC NameN-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide
SMILESCc1ccc(C(=O)NNC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)cc1NS(C)(=O)=O
InChIInChI=1S/C23H22ClN3O5S/c1-15-3-6-18(13-21(15)27-33(2,30)31)23(29)26-25-22(28)17-7-4-16(5-8-17)14-32-20-11-9-19(24)10-12-20/h3-13,27H,14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyMRVKYWMSPHNCEO-UHFFFAOYSA-N
XLogP3.67
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methylphenyl)-4-[(4-methylphenoxy)methyl]benzamide
CID 4008136
N-[3-[[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 31322107
N'-benzoyl-4-[(4-chlorophenoxy)methyl]benzohydrazide
CID 4880251
N-(5-chloro-2-methylphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 41453282
3-[(4-chlorophenyl)methoxy]-N-methylsulfonylbenzamide
CID 146154395
N-[3-acetamido-5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]phenyl]acetamide
CID 24514086
N'-butanoyl-4-[(4-chlorophenoxy)methyl]benzohydrazide
CID 24536714
N-[(4-chlorophenyl)methyl]-3-(methanesulfonamido)-N,4-dimethylbenzamide
CID 31991118
N-(4-ethoxyphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 41465561
4-[(4-chlorophenoxy)methyl]-N'-[2-(4-methoxyphenoxy)acetyl]benzohydrazide
CID 27259570
N-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide
CID 39982550
N'-[4-[(4-chlorophenoxy)methyl]benzoyl]-3-cyanobenzohydrazide
CID 7916431

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide (CID 55544586) is N-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide is Cc1ccc(C(=O)NNC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide?
The InChIKey is MRVKYWMSPHNCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5S/c1-15-3-6-18(13-21(15)27-33(2,30)31)23(29)26-25-22(28)17-7-4-16(5-8-17)14-32-20-11-9-19(24)10-12-20/h3-13,27H,14H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide?
N-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide has a molecular weight of 487.97 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 55544586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).