N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide

C21H26ClN3O3S — CID 55685272

IUPACN-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
SMILESCc1ccc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cc1NS(C)(=O)=O
InChIInChI=1S/C21H26ClN3O3S/c1-16-4-7-18(14-20(16)23-29(2,27)28)21(26)25-11-3-10-24(12-13-25)15-17-5-8-19(22)9-6-17/h4-9,14,23H,3,10-13,15H2,1-2H3
InChIKeyYJMAVNLUWXLATO-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.37
Rot. Bonds5

About N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide

N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide (PubChem CID 55685272) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
PubChem CID55685272
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC NameN-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
SMILESCc1ccc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cc1NS(C)(=O)=O
InChIInChI=1S/C21H26ClN3O3S/c1-16-4-7-18(14-20(16)23-29(2,27)28)21(26)25-11-3-10-24(12-13-25)15-17-5-8-19(22)9-6-17/h4-9,14,23H,3,10-13,15H2,1-2H3
InChIKeyYJMAVNLUWXLATO-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

N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 87034454
N-[2-methyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 39457332
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55474602
4-chloro-N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 99637235
1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 134010109
4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 35800211
(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 18284827
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone
CID 51292568
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide
CID 55950566
2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 37016544

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide (CID 55685272) is N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide is Cc1ccc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide?
The InChIKey is YJMAVNLUWXLATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-16-4-7-18(14-20(16)23-29(2,27)28)21(26)25-11-3-10-24(12-13-25)15-17-5-8-19(22)9-6-17/h4-9,14,23H,3,10-13,15H2,1-2H3.
What are the key properties of N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide?
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide 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-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 55685272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).