N-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide

C21H24ClN3O4S — CID 55364568

IUPACN-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H24ClN3O4S/c22-18-11-10-17(15-19(18)30(28,29)25-13-4-5-14-25)24-20(26)9-6-12-23-21(27)16-7-2-1-3-8-16/h1-3,7-8,10-11,15H,4-6,9,12-14H2,(H,23,27)(H,24,26)
InChIKeyNMDGICBTNADPJJ-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.27
Rot. Bonds8

About N-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide

N-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide (PubChem CID 55364568) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is N-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide.

Molecular Properties

Compound NameN-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide
PubChem CID55364568
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC NameN-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H24ClN3O4S/c22-18-11-10-17(15-19(18)30(28,29)25-13-4-5-14-25)24-20(26)9-6-12-23-21(27)16-7-2-1-3-8-16/h1-3,7-8,10-11,15H,4-6,9,12-14H2,(H,23,27)(H,24,26)
InChIKeyNMDGICBTNADPJJ-UHFFFAOYSA-N
XLogP3.27
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-oxo-4-(3-piperidin-1-ylsulfonylanilino)butyl]benzamide
CID 31009310
N-[3-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylbenzamide
CID 46616261
N'-benzoyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2543514
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 16596491
2-tert-butylsulfanyl-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 78769070
N-(2-benzamidoethyl)-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24660007
4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 24550601
4-methoxy-N-[4-oxo-4-(4-piperidin-1-ylsulfonylanilino)butyl]benzamide
CID 55624016
4-chloro-N-[2-(N-methylanilino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27298071
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-phenoxypropanamide
CID 35728693
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-oxoquinolin-1-yl)acetamide
CID 60586066
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 16615598

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide?
The IUPAC name of N-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide (CID 55364568) is N-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide.
What is the SMILES notation for N-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide?
The canonical SMILES for N-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide is O=C(CCCNC(=O)c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide?
The InChIKey is NMDGICBTNADPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c22-18-11-10-17(15-19(18)30(28,29)25-13-4-5-14-25)24-20(26)9-6-12-23-21(27)16-7-2-1-3-8-16/h1-3,7-8,10-11,15H,4-6,9,12-14H2,(H,23,27)(H,24,26).
What are the key properties of N-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide?
N-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide has a molecular weight of 449.96 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-3-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide is sourced from PubChem (CID 55364568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).