N-[3-[(5-cyclohexa-1,5-dien-1-yl-2-methylpentan-2-yl)amino]-2-hydroxypropyl]-2-ethyl-N-methyl-4-[2-methyl-4-(3-oxopropyl)phenyl]benzenesulfonamide

C34H48N2O4S — CID 143905231

IUPACN-[3-[(5-cyclohexa-1,5-dien-1-yl-2-methylpentan-2-yl)amino]-2-hydroxypropyl]-2-ethyl-N-methyl-4-[2-methyl-4-(3-oxopropyl)phenyl]benzenesulfonamide
SMILESCCc1cc(-c2ccc(CCC=O)cc2C)ccc1S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCC1=CCCC=C1
InChIInChI=1S/C34H48N2O4S/c1-6-29-23-30(32-18-16-28(15-11-21-37)22-26(32)2)17-19-33(29)41(39,40)36(5)25-31(38)24-35-34(3,4)20-10-14-27-12-8-7-9-13-27/h8,12-13,16-19,21-23,31,35,38H,6-7,9-11,14-15,20,24-25H2,1-5H3
InChIKeyMRWZQWJRRHOFKG-UHFFFAOYSA-N
MW580.84 g/mol
LogP6.15
Rot. Bonds16

About N-[3-[(5-cyclohexa-1,5-dien-1-yl-2-methylpentan-2-yl)amino]-2-hydroxypropyl]-2-ethyl-N-methyl-4-[2-methyl-4-(3-oxopropyl)phenyl]benzenesulfonamide

N-[3-[(5-cyclohexa-1,5-dien-1-yl-2-methylpentan-2-yl)amino]-2-hydroxypropyl]-2-ethyl-N-methyl-4-[2-methyl-4-(3-oxopropyl)phenyl]benzenesulfonamide (PubChem CID 143905231) has the molecular formula C34H48N2O4S and a molecular weight of 580.84 g/mol. Its IUPAC name is N-[3-[(5-cyclohexa-1,5-dien-1-yl-2-methylpentan-2-yl)amino]-2-hydroxypropyl]-2-ethyl-N-methyl-4-[2-methyl-4-(3-oxopropyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-cyclohexa-1,5-dien-1-yl-2-methylpentan-2-yl)amino]-2-hydroxypropyl]-2-ethyl-N-methyl-4-[2-methyl-4-(3-oxopropyl)phenyl]benzenesulfonamide
PubChem CID143905231
Molecular FormulaC34H48N2O4S
Molecular Weight580.84 g/mol
Exact Mass580.33
IUPAC NameN-[3-[(5-cyclohexa-1,5-dien-1-yl-2-methylpentan-2-yl)amino]-2-hydroxypropyl]-2-ethyl-N-methyl-4-[2-methyl-4-(3-oxopropyl)phenyl]benzenesulfonamide
SMILESCCc1cc(-c2ccc(CCC=O)cc2C)ccc1S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCC1=CCCC=C1
InChIInChI=1S/C34H48N2O4S/c1-6-29-23-30(32-18-16-28(15-11-21-37)22-26(32)2)17-19-33(29)41(39,40)36(5)25-31(38)24-35-34(3,4)20-10-14-27-12-8-7-9-13-27/h8,12-13,16-19,21-23,31,35,38H,6-7,9-11,14-15,20,24-25H2,1-5H3
InChIKeyMRWZQWJRRHOFKG-UHFFFAOYSA-N
XLogP6.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.84
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-cyclohexa-1,5-dien-1-yl-2-methylpentan-2-yl)amino]-2-hydroxypropyl]-2-ethyl-N-methyl-4-[2-methyl-4-(3-oxopropyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[(5-cyclohexa-1,5-dien-1-yl-2-methylpentan-2-yl)amino]-2-hydroxypropyl]-2-ethyl-N-methyl-4-[2-methyl-4-(3-oxopropyl)phenyl]benzenesulfonamide (CID 143905231) is N-[3-[(5-cyclohexa-1,5-dien-1-yl-2-methylpentan-2-yl)amino]-2-hydroxypropyl]-2-ethyl-N-methyl-4-[2-methyl-4-(3-oxopropyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[(5-cyclohexa-1,5-dien-1-yl-2-methylpentan-2-yl)amino]-2-hydroxypropyl]-2-ethyl-N-methyl-4-[2-methyl-4-(3-oxopropyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[(5-cyclohexa-1,5-dien-1-yl-2-methylpentan-2-yl)amino]-2-hydroxypropyl]-2-ethyl-N-methyl-4-[2-methyl-4-(3-oxopropyl)phenyl]benzenesulfonamide is CCc1cc(-c2ccc(CCC=O)cc2C)ccc1S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCC1=CCCC=C1.
What is the InChIKey of N-[3-[(5-cyclohexa-1,5-dien-1-yl-2-methylpentan-2-yl)amino]-2-hydroxypropyl]-2-ethyl-N-methyl-4-[2-methyl-4-(3-oxopropyl)phenyl]benzenesulfonamide?
The InChIKey is MRWZQWJRRHOFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O4S/c1-6-29-23-30(32-18-16-28(15-11-21-37)22-26(32)2)17-19-33(29)41(39,40)36(5)25-31(38)24-35-34(3,4)20-10-14-27-12-8-7-9-13-27/h8,12-13,16-19,21-23,31,35,38H,6-7,9-11,14-15,20,24-25H2,1-5H3.
What are the key properties of N-[3-[(5-cyclohexa-1,5-dien-1-yl-2-methylpentan-2-yl)amino]-2-hydroxypropyl]-2-ethyl-N-methyl-4-[2-methyl-4-(3-oxopropyl)phenyl]benzenesulfonamide?
N-[3-[(5-cyclohexa-1,5-dien-1-yl-2-methylpentan-2-yl)amino]-2-hydroxypropyl]-2-ethyl-N-methyl-4-[2-methyl-4-(3-oxopropyl)phenyl]benzenesulfonamide has a molecular weight of 580.84 g/mol, XLogP of 6.15, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-cyclohexa-1,5-dien-1-yl-2-methylpentan-2-yl)amino]-2-hydroxypropyl]-2-ethyl-N-methyl-4-[2-methyl-4-(3-oxopropyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 143905231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).