N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide

C21H26ClN3O3S — CID 18094837

IUPACN-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(C)C(=O)Nc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-16-8-10-18(11-9-16)29(27,28)25-13-5-12-24(14-15-25)17(2)21(26)23-20-7-4-3-6-19(20)22/h3-4,6-11,17H,5,12-15H2,1-2H3,(H,23,26)
InChIKeyXKTUFGWPZNEIQS-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.37
Rot. Bonds5

About N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide

N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide (PubChem CID 18094837) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
PubChem CID18094837
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC NameN-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(C)C(=O)Nc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-16-8-10-18(11-9-16)29(27,28)25-13-5-12-24(14-15-25)17(2)21(26)23-20-7-4-3-6-19(20)22/h3-4,6-11,17H,5,12-15H2,1-2H3,(H,23,26)
InChIKeyXKTUFGWPZNEIQS-UHFFFAOYSA-N
XLogP3.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclopentyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 30796038
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 7858761
(2R)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 97072858
(2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 25445582
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690459
(2R)-N-(4-acetamidophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2473966
(2S)-N-(2-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 8512483
(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 41155429
(2S)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 26301263
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 55354654
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(5-chloro-2-fluorophenyl)propanamide
CID 134038394
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-naphthalen-1-ylpropanamide
CID 4824595

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide (CID 18094837) is N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide is Cc1ccc(S(=O)(=O)N2CCCN(C(C)C(=O)Nc3ccccc3Cl)CC2)cc1.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide?
The InChIKey is XKTUFGWPZNEIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-16-8-10-18(11-9-16)29(27,28)25-13-5-12-24(14-15-25)17(2)21(26)23-20-7-4-3-6-19(20)22/h3-4,6-11,17H,5,12-15H2,1-2H3,(H,23,26).
What are the key properties of N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide?
N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide has a molecular weight of 435.98 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 18094837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).