N-[2-[2-[3-(benzenesulfonamido)propanoyl]hydrazinyl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide

C18H21ClN4O6S2 — CID 24978658

IUPACN-[2-[2-[3-(benzenesulfonamido)propanoyl]hydrazinyl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
SMILESCN(CC(=O)NNC(=O)CCNS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O6S2/c1-23(31(28,29)16-9-7-14(19)8-10-16)13-18(25)22-21-17(24)11-12-20-30(26,27)15-5-3-2-4-6-15/h2-10,20H,11-13H2,1H3,(H,21,24)(H,22,25)
InChIKeySOOQHKUXVNITPY-UHFFFAOYSA-N
MW488.98 g/mol
LogP0.48
Rot. Bonds9

About N-[2-[2-[3-(benzenesulfonamido)propanoyl]hydrazinyl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide

N-[2-[2-[3-(benzenesulfonamido)propanoyl]hydrazinyl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide (PubChem CID 24978658) has the molecular formula C18H21ClN4O6S2 and a molecular weight of 488.98 g/mol. Its IUPAC name is N-[2-[2-[3-(benzenesulfonamido)propanoyl]hydrazinyl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[3-(benzenesulfonamido)propanoyl]hydrazinyl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
PubChem CID24978658
Molecular FormulaC18H21ClN4O6S2
Molecular Weight488.98 g/mol
Exact Mass488.06
IUPAC NameN-[2-[2-[3-(benzenesulfonamido)propanoyl]hydrazinyl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
SMILESCN(CC(=O)NNC(=O)CCNS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O6S2/c1-23(31(28,29)16-9-7-14(19)8-10-16)13-18(25)22-21-17(24)11-12-20-30(26,27)15-5-3-2-4-6-15/h2-10,20H,11-13H2,1H3,(H,21,24)(H,22,25)
InChIKeySOOQHKUXVNITPY-UHFFFAOYSA-N
XLogP0.48
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-(benzenesulfonamido)propanoyl]hydrazinyl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-[2-[3-(benzenesulfonamido)propanoyl]hydrazinyl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide (CID 24978658) is N-[2-[2-[3-(benzenesulfonamido)propanoyl]hydrazinyl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[3-(benzenesulfonamido)propanoyl]hydrazinyl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-[3-(benzenesulfonamido)propanoyl]hydrazinyl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide is CN(CC(=O)NNC(=O)CCNS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[2-[3-(benzenesulfonamido)propanoyl]hydrazinyl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide?
The InChIKey is SOOQHKUXVNITPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O6S2/c1-23(31(28,29)16-9-7-14(19)8-10-16)13-18(25)22-21-17(24)11-12-20-30(26,27)15-5-3-2-4-6-15/h2-10,20H,11-13H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-[2-[3-(benzenesulfonamido)propanoyl]hydrazinyl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide?
N-[2-[2-[3-(benzenesulfonamido)propanoyl]hydrazinyl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide has a molecular weight of 488.98 g/mol, XLogP of 0.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-(benzenesulfonamido)propanoyl]hydrazinyl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 24978658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).