N-[3-[3-[(hexa-1,5-diynylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide

C24H27N3O4S — CID 88723457

IUPACN-[3-[3-[(hexa-1,5-diynylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide
SMILESC#CCCC#CNCc1cccc(OCCCNC(=O)c2cccc(NS(C)(=O)=O)c2)c1
InChIInChI=1S/C24H27N3O4S/c1-3-4-5-6-14-25-19-20-10-7-13-23(17-20)31-16-9-15-26-24(28)21-11-8-12-22(18-21)27-32(2,29)30/h1,7-8,10-13,17-18,25,27H,4-5,9,15-16,19H2,2H3,(H,26,28)
InChIKeyYAZSKXPTQZWIAI-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.72
Rot. Bonds11

About N-[3-[3-[(hexa-1,5-diynylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide

N-[3-[3-[(hexa-1,5-diynylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide (PubChem CID 88723457) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[3-[3-[(hexa-1,5-diynylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[3-[3-[(hexa-1,5-diynylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide
PubChem CID88723457
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC NameN-[3-[3-[(hexa-1,5-diynylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide
SMILESC#CCCC#CNCc1cccc(OCCCNC(=O)c2cccc(NS(C)(=O)=O)c2)c1
InChIInChI=1S/C24H27N3O4S/c1-3-4-5-6-14-25-19-20-10-7-13-23(17-20)31-16-9-15-26-24(28)21-11-8-12-22(18-21)27-32(2,29)30/h1,7-8,10-13,17-18,25,27H,4-5,9,15-16,19H2,2H3,(H,26,28)
InChIKeyYAZSKXPTQZWIAI-UHFFFAOYSA-N
XLogP2.72
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide
CID 70514062
N-[2-(4-butoxyphenyl)ethyl]-3-(methanesulfonamido)benzamide
CID 55751801
3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 70512568
3-(methanesulfonamido)-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 94559214
N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide
CID 27040363
N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(methanesulfonamido)benzamide
CID 55660415
N-[2-(3-chlorophenyl)ethyl]-3-(methanesulfonamido)benzamide
CID 18114724
N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide
CID 55749632
N-[3-[4-(methanesulfonamido)phenyl]propyl]-3-methoxybenzamide
CID 110602661
N-[(3,4-dimethoxyphenyl)methyl]-3-(methanesulfonamido)benzamide
CID 38001059
N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 27859309
3-propoxy-N-[3-[(3-propoxybenzoyl)amino]propyl]benzamide
CID 4960565

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(hexa-1,5-diynylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide?
The IUPAC name of N-[3-[3-[(hexa-1,5-diynylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide (CID 88723457) is N-[3-[3-[(hexa-1,5-diynylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[3-[3-[(hexa-1,5-diynylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide?
The canonical SMILES for N-[3-[3-[(hexa-1,5-diynylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide is C#CCCC#CNCc1cccc(OCCCNC(=O)c2cccc(NS(C)(=O)=O)c2)c1.
What is the InChIKey of N-[3-[3-[(hexa-1,5-diynylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide?
The InChIKey is YAZSKXPTQZWIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-3-4-5-6-14-25-19-20-10-7-13-23(17-20)31-16-9-15-26-24(28)21-11-8-12-22(18-21)27-32(2,29)30/h1,7-8,10-13,17-18,25,27H,4-5,9,15-16,19H2,2H3,(H,26,28).
What are the key properties of N-[3-[3-[(hexa-1,5-diynylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide?
N-[3-[3-[(hexa-1,5-diynylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide has a molecular weight of 453.56 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(hexa-1,5-diynylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide is sourced from PubChem (CID 88723457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).