4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide

C18H24ClN3O4S — CID 56511808

IUPAC4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C18H24ClN3O4S/c1-13(20-27(25,26)16-7-5-15(19)6-8-16)17(23)21-9-11-22(12-10-21)18(24)14-3-2-4-14/h5-8,13-14,20H,2-4,9-12H2,1H3/t13-/m0/s1
InChIKeyGKDAPBJFIGDHES-ZDUSSCGKSA-N
MW413.93 g/mol
LogP1.48
Rot. Bonds5

About 4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide

4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide (PubChem CID 56511808) has the molecular formula C18H24ClN3O4S and a molecular weight of 413.93 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
PubChem CID56511808
Molecular FormulaC18H24ClN3O4S
Molecular Weight413.93 g/mol
Exact Mass413.12
IUPAC Name4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C18H24ClN3O4S/c1-13(20-27(25,26)16-7-5-15(19)6-8-16)17(23)21-9-11-22(12-10-21)18(24)14-3-2-4-14/h5-8,13-14,20H,2-4,9-12H2,1H3/t13-/m0/s1
InChIKeyGKDAPBJFIGDHES-ZDUSSCGKSA-N
XLogP1.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(1-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 119519000
4-chloro-N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 95234190
4-chloro-N-(1-morpholin-4-yl-1-oxopropan-2-yl)benzenesulfonamide
CID 2955346
4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 39566099
3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 94797865
4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55942738
1-[2-[(4-chlorophenyl)sulfonylamino]propanoyl]piperidine-2-carboxylic acid
CID 119176050
4-chloro-N-[(2S)-1-[3-(methanesulfonamido)piperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55940381
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 119485391
4-fluoro-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 93417335
N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 119632871
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 51089554

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide (CID 56511808) is 4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(C(=O)C2CCC2)CC1.
What is the InChIKey of 4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The InChIKey is GKDAPBJFIGDHES-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24ClN3O4S/c1-13(20-27(25,26)16-7-5-15(19)6-8-16)17(23)21-9-11-22(12-10-21)18(24)14-3-2-4-14/h5-8,13-14,20H,2-4,9-12H2,1H3/t13-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide has a molecular weight of 413.93 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 56511808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).