N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide

C19H30ClN3O3S2 — CID 56538627

IUPACN-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H30ClN3O3S2/c1-3-28(25,26)21-18(9-14-27-2)19(24)23-11-4-10-22(12-13-23)15-16-5-7-17(20)8-6-16/h5-8,18,21H,3-4,9-15H2,1-2H3
InChIKeyMYUYZIDCBGVZQP-UHFFFAOYSA-N
MW448.05 g/mol
LogP2.44
Rot. Bonds9

About N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide

N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide (PubChem CID 56538627) has the molecular formula C19H30ClN3O3S2 and a molecular weight of 448.05 g/mol. Its IUPAC name is N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
PubChem CID56538627
Molecular FormulaC19H30ClN3O3S2
Molecular Weight448.05 g/mol
Exact Mass447.14
IUPAC NameN-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H30ClN3O3S2/c1-3-28(25,26)21-18(9-14-27-2)19(24)23-11-4-10-22(12-13-23)15-16-5-7-17(20)8-6-16/h5-8,18,21H,3-4,9-15H2,1-2H3
InChIKeyMYUYZIDCBGVZQP-UHFFFAOYSA-N
XLogP2.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.05
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
CID 60717358
N-[1-(4-benzylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46652379
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one
CID 119838955
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride
CID 119838984
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838966
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 55369459
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 41100869
4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 100631570
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
N-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide
CID 62849678
2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55585011
[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 112764706

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide?
The IUPAC name of N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide (CID 56538627) is N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide?
The canonical SMILES for N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide is CCS(=O)(=O)NC(CCSC)C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide?
The InChIKey is MYUYZIDCBGVZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN3O3S2/c1-3-28(25,26)21-18(9-14-27-2)19(24)23-11-4-10-22(12-13-23)15-16-5-7-17(20)8-6-16/h5-8,18,21H,3-4,9-15H2,1-2H3.
What are the key properties of N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide?
N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide has a molecular weight of 448.05 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide is sourced from PubChem (CID 56538627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).