(2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide

C26H35NO4S — CID 118929228

IUPAC(2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
SMILESC=CC[C@H](C)C(C1CCC1)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C26H35NO4S/c1-5-7-20(2)26(23-8-6-9-23)32(28,29)27(18-21-10-14-24(30-3)15-11-21)19-22-12-16-25(31-4)17-13-22/h5,10-17,20,23,26H,1,6-9,18-19H2,2-4H3/t20-,26?/m0/s1
InChIKeyOFXBRMBSSOAPIJ-DQUNLGLBSA-N
MW457.64 g/mol
LogP5.42
Rot. Bonds12

About (2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide

(2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide (PubChem CID 118929228) has the molecular formula C26H35NO4S and a molecular weight of 457.64 g/mol. Its IUPAC name is (2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide.

Molecular Properties

Compound Name(2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
PubChem CID118929228
Molecular FormulaC26H35NO4S
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Name(2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
SMILESC=CC[C@H](C)C(C1CCC1)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C26H35NO4S/c1-5-7-20(2)26(23-8-6-9-23)32(28,29)27(18-21-10-14-24(30-3)15-11-21)19-22-12-16-25(31-4)17-13-22/h5,10-17,20,23,26H,1,6-9,18-19H2,2-4H3/t20-,26?/m0/s1
InChIKeyOFXBRMBSSOAPIJ-DQUNLGLBSA-N
XLogP5.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide
CID 118903663
(2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide
CID 118903556
(1R,2R)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118910363
(2S)-N,N-bis[(4-methoxyphenyl)methyl]pent-4-ene-2-sulfonamide
CID 118903716
(3R,4S)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfonamide;(3S,4S)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfonamide
CID 158176703
propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate
CID 130367530
(4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide
CID 166665248
(2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide
CID 159417411
(2R)-1-methoxy-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]pent-4-ene-2-sulfonamide;(2S)-1-methoxy-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]pent-4-ene-2-sulfonamide
CID 159970281
N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide
CID 170936388
1-amino-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide
CID 70852168
methyl (2R)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]pent-4-enoate;methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]pent-4-enoate
CID 158126674

Frequently Asked Questions

What is the IUPAC name of (2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide?
The IUPAC name of (2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide (CID 118929228) is (2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide.
What is the SMILES notation for (2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide?
The canonical SMILES for (2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide is C=CC[C@H](C)C(C1CCC1)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.
What is the InChIKey of (2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide?
The InChIKey is OFXBRMBSSOAPIJ-DQUNLGLBSA-N. The full InChI is InChI=1S/C26H35NO4S/c1-5-7-20(2)26(23-8-6-9-23)32(28,29)27(18-21-10-14-24(30-3)15-11-21)19-22-12-16-25(31-4)17-13-22/h5,10-17,20,23,26H,1,6-9,18-19H2,2-4H3/t20-,26?/m0/s1.
What are the key properties of (2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide?
(2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide has a molecular weight of 457.64 g/mol, XLogP of 5.42, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide is sourced from PubChem (CID 118929228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).