N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide

C23H33NO4S — CID 158284792

IUPACN-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC=O)CC2C=CC=CC2)cc1
InChIInChI=1S/C23H33NO4S/c1-18(2)16-24(29(27,28)22-11-9-19(3)10-12-22)17-23(26)21(13-14-25)15-20-7-5-4-6-8-20/h4-7,9-12,14,18,20-21,23,26H,8,13,15-17H2,1-3H3/t20?,21-,23+/m0/s1
InChIKeyZAJFVNBTBPWDHR-CBWCPMJDSA-N
MW419.59 g/mol
LogP3.73
Rot. Bonds11

About N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide

N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 158284792) has the molecular formula C23H33NO4S and a molecular weight of 419.59 g/mol. Its IUPAC name is N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID158284792
Molecular FormulaC23H33NO4S
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC NameN-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC=O)CC2C=CC=CC2)cc1
InChIInChI=1S/C23H33NO4S/c1-18(2)16-24(29(27,28)22-11-9-19(3)10-12-22)17-23(26)21(13-14-25)15-20-7-5-4-6-8-20/h4-7,9-12,14,18,20-21,23,26H,8,13,15-17H2,1-3H3/t20?,21-,23+/m0/s1
InChIKeyZAJFVNBTBPWDHR-CBWCPMJDSA-N
XLogP3.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-[2-(methylaminomethyl)-1,3-oxazol-5-yl]-N-(2-methylpropyl)benzenesulfonamide
CID 159531980
cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate
CID 174450649
N-[(3R)-1-(4-formylphenyl)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]acetamide
CID 58186658
4-methyl-N-[[(1R,4R)-4-methyl-5-phenylcyclohex-2-en-1-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide
CID 102083215
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 159909745
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 58359226
4-methyl-N-(2-methylpropyl)benzenesulfonohydrazide
CID 174431578
4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 166402119
4-ethyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 19682262
N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 59054870
[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 67309517

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide (CID 158284792) is N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC=O)CC2C=CC=CC2)cc1.
What is the InChIKey of N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is ZAJFVNBTBPWDHR-CBWCPMJDSA-N. The full InChI is InChI=1S/C23H33NO4S/c1-18(2)16-24(29(27,28)22-11-9-19(3)10-12-22)17-23(26)21(13-14-25)15-20-7-5-4-6-8-20/h4-7,9-12,14,18,20-21,23,26H,8,13,15-17H2,1-3H3/t20?,21-,23+/m0/s1.
What are the key properties of N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide?
N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 419.59 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-(cyclohexa-2,4-dien-1-ylmethyl)-2-hydroxy-5-oxopentyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 158284792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).