N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide

C32H48N4O7S2 — CID 163858981

IUPACN-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide
SMILESCCCCNN(CCCOc1ccc(C(=O)c2c(CCCC)oc3ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc23)cc1)NCCCC
InChIInChI=1S/C32H48N4O7S2/c1-6-9-13-30-31(28-24-26(16-19-29(28)43-30)36(44(4,38)39)45(5,40)41)32(37)25-14-17-27(18-15-25)42-23-12-22-35(33-20-10-7-2)34-21-11-8-3/h14-19,24,33-34H,6-13,20-23H2,1-5H3
InChIKeyPAVIONHBBZFBGZ-UHFFFAOYSA-N
MW664.89 g/mol
LogP5.41
Rot. Bonds21

About N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide

N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 163858981) has the molecular formula C32H48N4O7S2 and a molecular weight of 664.89 g/mol. Its IUPAC name is N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID163858981
Molecular FormulaC32H48N4O7S2
Molecular Weight664.89 g/mol
Exact Mass664.30
IUPAC NameN-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide
SMILESCCCCNN(CCCOc1ccc(C(=O)c2c(CCCC)oc3ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc23)cc1)NCCCC
InChIInChI=1S/C32H48N4O7S2/c1-6-9-13-30-31(28-24-26(16-19-29(28)43-30)36(44(4,38)39)45(5,40)41)32(37)25-14-17-27(18-15-25)42-23-12-22-35(33-20-10-7-2)34-21-11-8-3/h14-19,24,33-34H,6-13,20-23H2,1-5H3
InChIKeyPAVIONHBBZFBGZ-UHFFFAOYSA-N
XLogP5.41
TPSA138.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.89
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate
CID 56941412
(4-butoxyphenyl)-(2-butyl-5-methyl-1-benzofuran-3-yl)methanone
CID 71263713
2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
CID 10207559
tert-butyl N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;tert-butyl N-[2-butyl-3-(4-fluorobenzoyl)-1-benzofuran-5-yl]-N-methylsulfonylcarbamate;3-(dibutylamino)propan-1-ol
CID 161057885
[2-butyl-5-(propan-2-ylsulfamoylamino)-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 164609678
methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate
CID 141302889
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone
CID 56926412
N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide
CID 131674223
[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate
CID 71656620
N-[3-[4-[3-[bis(1,1-dideuteriobutyl)amino]-1,1,2,2,3,3-hexadeuteriopropoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
CID 72734946
2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid
CID 69360950
[2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid
CID 172984668

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide (CID 163858981) is N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide is CCCCNN(CCCOc1ccc(C(=O)c2c(CCCC)oc3ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc23)cc1)NCCCC.
What is the InChIKey of N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is PAVIONHBBZFBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O7S2/c1-6-9-13-30-31(28-24-26(16-19-29(28)43-30)36(44(4,38)39)45(5,40)41)32(37)25-14-17-27(18-15-25)42-23-12-22-35(33-20-10-7-2)34-21-11-8-3/h14-19,24,33-34H,6-13,20-23H2,1-5H3.
What are the key properties of N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide?
N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 664.89 g/mol, XLogP of 5.41, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 163858981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).