N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide

C22H36N4O3S — CID 99969584

IUPACN-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
SMILESCN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCCN3CCCCCC3)cc2)CC1
InChIInChI=1S/C22H36N4O3S/c1-24-15-17-26(18-16-24)30(28,29)19-20-7-9-21(10-8-20)22(27)23-11-6-14-25-12-4-2-3-5-13-25/h7-10H,2-6,11-19H2,1H3,(H,23,27)
InChIKeyPQUPPRUXXYJNBM-UHFFFAOYSA-N
MW436.62 g/mol
LogP1.76
Rot. Bonds8

About N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide

N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide (PubChem CID 99969584) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
PubChem CID99969584
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC NameN-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
SMILESCN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCCN3CCCCCC3)cc2)CC1
InChIInChI=1S/C22H36N4O3S/c1-24-15-17-26(18-16-24)30(28,29)19-20-7-9-21(10-8-20)22(27)23-11-6-14-25-12-4-2-3-5-13-25/h7-10H,2-6,11-19H2,1H3,(H,23,27)
InChIKeyPQUPPRUXXYJNBM-UHFFFAOYSA-N
XLogP1.76
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(piperidin-1-ylsulfonylmethyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 28566921
N-(2-tert-butylsulfanylethyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 38004690
N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969585
N-[3-(2,3-dihydroindol-1-yl)propyl]-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 92673523
N-[3-(furan-2-yl)propyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 53286121
4-(piperidin-1-ylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 53286074
N-[2-(4-methoxyphenyl)ethyl]-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 99959532
N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 92675752
4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 50874512
1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide
CID 55691039
4-(diethylamino)-N-(3-piperidin-1-ylpropyl)benzamide
CID 11638289
N-[3-(azepan-1-yl)propyl]-4-(tert-butylsulfamoyl)benzamide
CID 30942643

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide (CID 99969584) is N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide is CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCCN3CCCCCC3)cc2)CC1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The InChIKey is PQUPPRUXXYJNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-24-15-17-26(18-16-24)30(28,29)19-20-7-9-21(10-8-20)22(27)23-11-6-14-25-12-4-2-3-5-13-25/h7-10H,2-6,11-19H2,1H3,(H,23,27).
What are the key properties of N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide has a molecular weight of 436.62 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide is sourced from PubChem (CID 99969584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).