N-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-chlorobenzenesulfonamide

C21H30ClN3O4S — CID 55408215

IUPACN-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-chlorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccccc1Cl)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H30ClN3O4S/c22-18-7-3-4-8-19(18)30(28,29)23-12-9-20(26)24-15-10-17(11-16-24)21(27)25-13-5-1-2-6-14-25/h3-4,7-8,17,23H,1-2,5-6,9-16H2
InChIKeyUFULPTIPDVBUFR-UHFFFAOYSA-N
MW456.01 g/mol
LogP2.65
Rot. Bonds6

About N-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-chlorobenzenesulfonamide

N-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-chlorobenzenesulfonamide (PubChem CID 55408215) has the molecular formula C21H30ClN3O4S and a molecular weight of 456.01 g/mol. Its IUPAC name is N-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-chlorobenzenesulfonamide
PubChem CID55408215
Molecular FormulaC21H30ClN3O4S
Molecular Weight456.01 g/mol
Exact Mass455.16
IUPAC NameN-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-chlorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccccc1Cl)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H30ClN3O4S/c22-18-7-3-4-8-19(18)30(28,29)23-12-9-20(26)24-15-10-17(11-16-24)21(27)25-13-5-1-2-6-14-25/h3-4,7-8,17,23H,1-2,5-6,9-16H2
InChIKeyUFULPTIPDVBUFR-UHFFFAOYSA-N
XLogP2.65
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-[(2-chlorophenyl)sulfonylamino]propanoyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 55846108
2-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 9338930
2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 115671903
4-chloro-N-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55519244
2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 26680947
4-chloro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 2236890
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-[(2-chlorophenyl)sulfonylamino]propanoate
CID 26008544
N-butan-2-yl-2-[4-[3-[(2-chlorophenyl)sulfonylamino]propanoyl]piperazin-1-yl]acetamide
CID 55884585
2,3-dichloro-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 39668267
2-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119403723
N-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 56512576
3-(2,6-dichloroanilino)-1-piperidin-1-ylpropan-1-one
CID 109013917

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-chlorobenzenesulfonamide (CID 55408215) is N-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-chlorobenzenesulfonamide is O=C(CCNS(=O)(=O)c1ccccc1Cl)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of N-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-chlorobenzenesulfonamide?
The InChIKey is UFULPTIPDVBUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O4S/c22-18-7-3-4-8-19(18)30(28,29)23-12-9-20(26)24-15-10-17(11-16-24)21(27)25-13-5-1-2-6-14-25/h3-4,7-8,17,23H,1-2,5-6,9-16H2.
What are the key properties of N-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-chlorobenzenesulfonamide?
N-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-chlorobenzenesulfonamide has a molecular weight of 456.01 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 55408215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).