(2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide

C26H35NO4S — CID 118903556

IUPAC(2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide
SMILESC=CC[C@H](C)[C@@H](CC1CC1)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C26H35NO4S/c1-5-6-20(2)26(17-21-7-8-21)32(28,29)27(18-22-9-13-24(30-3)14-10-22)19-23-11-15-25(31-4)16-12-23/h5,9-16,20-21,26H,1,6-8,17-19H2,2-4H3/t20-,26+/m0/s1
InChIKeyTZVPYIOAZYVQGW-RXFWQSSRSA-N
MW457.64 g/mol
LogP5.42
Rot. Bonds13

About (2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide

(2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide (PubChem CID 118903556) has the molecular formula C26H35NO4S and a molecular weight of 457.64 g/mol. Its IUPAC name is (2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide.

Molecular Properties

Compound Name(2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide
PubChem CID118903556
Molecular FormulaC26H35NO4S
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Name(2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide
SMILESC=CC[C@H](C)[C@@H](CC1CC1)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C26H35NO4S/c1-5-6-20(2)26(17-21-7-8-21)32(28,29)27(18-22-9-13-24(30-3)14-10-22)19-23-11-15-25(31-4)16-12-23/h5,9-16,20-21,26H,1,6-8,17-19H2,2-4H3/t20-,26+/m0/s1
InChIKeyTZVPYIOAZYVQGW-RXFWQSSRSA-N
XLogP5.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
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
(2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118929228
(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
(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
(2R,3S)-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)hex-5-ene-2-sulfonamide
CID 159417411
[(2R,5S)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-methoxy-5-methyloct-7-en-2-yl] benzoate
CID 166674631
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide?
The IUPAC name of (2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide (CID 118903556) is (2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide.
What is the SMILES notation for (2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide?
The canonical SMILES for (2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide is C=CC[C@H](C)[C@@H](CC1CC1)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.
What is the InChIKey of (2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide?
The InChIKey is TZVPYIOAZYVQGW-RXFWQSSRSA-N. The full InChI is InChI=1S/C26H35NO4S/c1-5-6-20(2)26(17-21-7-8-21)32(28,29)27(18-22-9-13-24(30-3)14-10-22)19-23-11-15-25(31-4)16-12-23/h5,9-16,20-21,26H,1,6-8,17-19H2,2-4H3/t20-,26+/m0/s1.
What are the key properties of (2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide?
(2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide has a molecular weight of 457.64 g/mol, XLogP of 5.42, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide is sourced from PubChem (CID 118903556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).