N-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide

C26H39N3O4S — CID 70514062

IUPACN-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide
SMILESCCCCN(CCCC)Cc1cccc(OCCCNC(=O)c2cccc(NS(C)(=O)=O)c2)c1
InChIInChI=1S/C26H39N3O4S/c1-4-6-16-29(17-7-5-2)21-22-11-8-14-25(19-22)33-18-10-15-27-26(30)23-12-9-13-24(20-23)28-34(3,31)32/h8-9,11-14,19-20,28H,4-7,10,15-18,21H2,1-3H3,(H,27,30)
InChIKeySMSZZQYAGPKHGB-UHFFFAOYSA-N
MW489.68 g/mol
LogP4.66
Rot. Bonds16

About N-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide

N-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide (PubChem CID 70514062) has the molecular formula C26H39N3O4S and a molecular weight of 489.68 g/mol. Its IUPAC name is N-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide
PubChem CID70514062
Molecular FormulaC26H39N3O4S
Molecular Weight489.68 g/mol
Exact Mass489.27
IUPAC NameN-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide
SMILESCCCCN(CCCC)Cc1cccc(OCCCNC(=O)c2cccc(NS(C)(=O)=O)c2)c1
InChIInChI=1S/C26H39N3O4S/c1-4-6-16-29(17-7-5-2)21-22-11-8-14-25(19-22)33-18-10-15-27-26(30)23-12-9-13-24(20-23)28-34(3,31)32/h8-9,11-14,19-20,28H,4-7,10,15-18,21H2,1-3H3,(H,27,30)
InChIKeySMSZZQYAGPKHGB-UHFFFAOYSA-N
XLogP4.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-butoxyphenyl)ethyl]-3-(methanesulfonamido)benzamide
CID 55751801
N-[3-[3-[(hexa-1,5-diynylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide
CID 88723457
3-[(3-butoxybenzoyl)amino]-N-propylbenzamide
CID 17222720
3-propoxy-N-[3-[(3-propoxybenzoyl)amino]propyl]benzamide
CID 4960565
N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(methanesulfonamido)benzamide
CID 55660415
3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 70512568
N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide
CID 27040363
3-(methanesulfonamido)-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 94559214
N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide
CID 55749632
N-[2-(3-chlorophenoxy)ethyl]-3-(methanesulfonamido)-N-methylbenzamide
CID 18119830
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567
1-N,3-N-bis[2-(dibutylamino)ethyl]benzene-1,3-dicarboxamide
CID 139956379

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide?
The IUPAC name of N-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide (CID 70514062) is N-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide?
The canonical SMILES for N-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide is CCCCN(CCCC)Cc1cccc(OCCCNC(=O)c2cccc(NS(C)(=O)=O)c2)c1.
What is the InChIKey of N-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide?
The InChIKey is SMSZZQYAGPKHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4S/c1-4-6-16-29(17-7-5-2)21-22-11-8-14-25(19-22)33-18-10-15-27-26(30)23-12-9-13-24(20-23)28-34(3,31)32/h8-9,11-14,19-20,28H,4-7,10,15-18,21H2,1-3H3,(H,27,30).
What are the key properties of N-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide?
N-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide has a molecular weight of 489.68 g/mol, XLogP of 4.66, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide is sourced from PubChem (CID 70514062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).