N-[4-(2-aminopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-ethyl-2-methoxybenzenesulfonamide

C23H34N4O4S — CID 70963900

IUPACN-[4-(2-aminopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-ethyl-2-methoxybenzenesulfonamide
SMILESCCc1ccc(OC)c(S(=O)(=O)NC(CCn2cccc2N)C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C23H34N4O4S/c1-4-18-7-8-20(31-3)21(16-18)32(29,30)25-19(11-15-26-12-5-6-22(26)24)23(28)27-13-9-17(2)10-14-27/h5-8,12,16-17,19,25H,4,9-11,13-15,24H2,1-3H3
InChIKeyGUBZOIXGJOFKSY-UHFFFAOYSA-N
MW462.62 g/mol
LogP2.64
Rot. Bonds9

About N-[4-(2-aminopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-ethyl-2-methoxybenzenesulfonamide

N-[4-(2-aminopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-ethyl-2-methoxybenzenesulfonamide (PubChem CID 70963900) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[4-(2-aminopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-ethyl-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-aminopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-ethyl-2-methoxybenzenesulfonamide
PubChem CID70963900
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC NameN-[4-(2-aminopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-ethyl-2-methoxybenzenesulfonamide
SMILESCCc1ccc(OC)c(S(=O)(=O)NC(CCn2cccc2N)C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C23H34N4O4S/c1-4-18-7-8-20(31-3)21(16-18)32(29,30)25-19(11-15-26-12-5-6-22(26)24)23(28)27-13-9-17(2)10-14-27/h5-8,12,16-17,19,25H,4,9-11,13-15,24H2,1-3H3
InChIKeyGUBZOIXGJOFKSY-UHFFFAOYSA-N
XLogP2.64
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 44516302
2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509409
2-chloro-4-cyano-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509369
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide
CID 58509360
4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid
CID 58509054
N-[4-(3-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 70963904
3-chloro-4-methoxy-N-[1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 43888960
3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30143189
methyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate
CID 143877374
3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509126
4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide
CID 89143030
N-[3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]phenyl]acetamide
CID 58509086

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-ethyl-2-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(2-aminopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-ethyl-2-methoxybenzenesulfonamide (CID 70963900) is N-[4-(2-aminopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-ethyl-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(2-aminopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-ethyl-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(2-aminopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-ethyl-2-methoxybenzenesulfonamide is CCc1ccc(OC)c(S(=O)(=O)NC(CCn2cccc2N)C(=O)N2CCC(C)CC2)c1.
What is the InChIKey of N-[4-(2-aminopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-ethyl-2-methoxybenzenesulfonamide?
The InChIKey is GUBZOIXGJOFKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S/c1-4-18-7-8-20(31-3)21(16-18)32(29,30)25-19(11-15-26-12-5-6-22(26)24)23(28)27-13-9-17(2)10-14-27/h5-8,12,16-17,19,25H,4,9-11,13-15,24H2,1-3H3.
What are the key properties of N-[4-(2-aminopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-ethyl-2-methoxybenzenesulfonamide?
N-[4-(2-aminopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-ethyl-2-methoxybenzenesulfonamide has a molecular weight of 462.62 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-ethyl-2-methoxybenzenesulfonamide is sourced from PubChem (CID 70963900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).