N-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide

C27H38N2O7S — CID 155168559

IUPACN-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide
SMILESCC(C)CC(NS(=O)(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C27H38N2O7S/c1-22(2)20-26(27(30)29-12-14-33-16-18-35-19-17-34-15-13-29)28-37(31,32)25-10-8-24(9-11-25)36-21-23-6-4-3-5-7-23/h3-11,22,26,28H,12-21H2,1-2H3
InChIKeyKCASXKAZONKVIN-UHFFFAOYSA-N
MW534.68 g/mol
LogP2.85
Rot. Bonds9

About N-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide

N-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide (PubChem CID 155168559) has the molecular formula C27H38N2O7S and a molecular weight of 534.68 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide
PubChem CID155168559
Molecular FormulaC27H38N2O7S
Molecular Weight534.68 g/mol
Exact Mass534.24
IUPAC NameN-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide
SMILESCC(C)CC(NS(=O)(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C27H38N2O7S/c1-22(2)20-26(27(30)29-12-14-33-16-18-35-19-17-34-15-13-29)28-37(31,32)25-10-8-24(9-11-25)36-21-23-6-4-3-5-7-23/h3-11,22,26,28H,12-21H2,1-2H3
InChIKeyKCASXKAZONKVIN-UHFFFAOYSA-N
XLogP2.85
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide
CID 124600524
N-[4-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]sulfamoyl]phenyl]acetamide
CID 110285631
4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 4263217
4-ethoxy-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]benzenesulfonamide
CID 110347837
4-methoxy-N-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide
CID 110285725
benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate
CID 92846824
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(4-phenylmethoxyphenoxy)acetate
CID 55317024
N-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]thiophene-2-sulfonamide
CID 110285618
4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110902
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 25271984
N-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-1-(4-methylphenyl)methanesulfonamide
CID 110285627
(2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 57270353

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide?
The IUPAC name of N-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide (CID 155168559) is N-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide?
The canonical SMILES for N-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide is CC(C)CC(NS(=O)(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N1CCOCCOCCOCC1.
What is the InChIKey of N-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide?
The InChIKey is KCASXKAZONKVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O7S/c1-22(2)20-26(27(30)29-12-14-33-16-18-35-19-17-34-15-13-29)28-37(31,32)25-10-8-24(9-11-25)36-21-23-6-4-3-5-7-23/h3-11,22,26,28H,12-21H2,1-2H3.
What are the key properties of N-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide?
N-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide has a molecular weight of 534.68 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide is sourced from PubChem (CID 155168559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).