N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide

C30H46N2O6S2 — CID 139784469

IUPACN-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CS(N)(=O)=O)ccc1C(C)(C)C)c1ccc(S(=O)(=O)CC(C)C)cc1OC
InChIInChI=1S/C30H46N2O6S2/c1-8-9-10-11-23(25-14-13-24(18-28(25)38-7)39(34,35)19-21(2)3)17-29(33)32-27-16-22(20-40(31,36)37)12-15-26(27)30(4,5)6/h12-16,18,21,23H,8-11,17,19-20H2,1-7H3,(H,32,33)(H2,31,36,37)
InChIKeyAVVJKLNHLNYGEW-UHFFFAOYSA-N
MW594.84 g/mol
LogP5.90
Rot. Bonds14

About N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide

N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide (PubChem CID 139784469) has the molecular formula C30H46N2O6S2 and a molecular weight of 594.84 g/mol. Its IUPAC name is N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide.

Molecular Properties

Compound NameN-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide
PubChem CID139784469
Molecular FormulaC30H46N2O6S2
Molecular Weight594.84 g/mol
Exact Mass594.28
IUPAC NameN-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide
SMILESCCCCCC(CC(=O)Nc1cc(CS(N)(=O)=O)ccc1C(C)(C)C)c1ccc(S(=O)(=O)CC(C)C)cc1OC
InChIInChI=1S/C30H46N2O6S2/c1-8-9-10-11-23(25-14-13-24(18-28(25)38-7)39(34,35)19-21(2)3)17-29(33)32-27-16-22(20-40(31,36)37)12-15-26(27)30(4,5)6/h12-16,18,21,23H,8-11,17,19-20H2,1-7H3,(H,32,33)(H2,31,36,37)
InChIKeyAVVJKLNHLNYGEW-UHFFFAOYSA-N
XLogP5.90
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478
methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate
CID 139784348
N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
CID 19348484
N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684178
3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide
CID 19348476
4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide
CID 19348745
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)heptanoylamino]benzamide
CID 19348764
N-(2-tert-butyl-5-sulfamoylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)hexanamide
CID 139784447
4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide
CID 70284498
N-[2-tert-butyl-5-(morpholin-4-ylmethyl)phenyl]-3-(2-methoxyphenyl)octanamide
CID 139734028
N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide
CID 19348524
4-tert-butyl-3-[3-(5-chloro-2,4-dimethoxyphenyl)octanoylamino]benzamide
CID 19348673

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide?
The IUPAC name of N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide (CID 139784469) is N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide.
What is the SMILES notation for N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide?
The canonical SMILES for N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide is CCCCCC(CC(=O)Nc1cc(CS(N)(=O)=O)ccc1C(C)(C)C)c1ccc(S(=O)(=O)CC(C)C)cc1OC.
What is the InChIKey of N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide?
The InChIKey is AVVJKLNHLNYGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O6S2/c1-8-9-10-11-23(25-14-13-24(18-28(25)38-7)39(34,35)19-21(2)3)17-29(33)32-27-16-22(20-40(31,36)37)12-15-26(27)30(4,5)6/h12-16,18,21,23H,8-11,17,19-20H2,1-7H3,(H,32,33)(H2,31,36,37).
What are the key properties of N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide?
N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide has a molecular weight of 594.84 g/mol, XLogP of 5.90, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide is sourced from PubChem (CID 139784469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).