N-[2-[2-(benzenesulfonamido)ethyl-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide

C24H33N5O4S2 — CID 95319048

IUPACN-[2-[2-(benzenesulfonamido)ethyl-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide
SMILESCc1cnn([C@@H](C)[C@@H](C)N(CCNS(=O)(=O)c2ccccc2)CCNS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H33N5O4S2/c1-20-18-25-29(19-20)22(3)21(2)28(16-14-26-34(30,31)23-10-6-4-7-11-23)17-15-27-35(32,33)24-12-8-5-9-13-24/h4-13,18-19,21-22,26-27H,14-17H2,1-3H3/t21-,22+/m1/s1
InChIKeyHACGYWPEHPNBHC-YADHBBJMSA-N
MW519.69 g/mol
LogP2.40
Rot. Bonds13

About N-[2-[2-(benzenesulfonamido)ethyl-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide

N-[2-[2-(benzenesulfonamido)ethyl-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 95319048) has the molecular formula C24H33N5O4S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is N-[2-[2-(benzenesulfonamido)ethyl-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(benzenesulfonamido)ethyl-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID95319048
Molecular FormulaC24H33N5O4S2
Molecular Weight519.69 g/mol
Exact Mass519.20
IUPAC NameN-[2-[2-(benzenesulfonamido)ethyl-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide
SMILESCc1cnn([C@@H](C)[C@@H](C)N(CCNS(=O)(=O)c2ccccc2)CCNS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H33N5O4S2/c1-20-18-25-29(19-20)22(3)21(2)28(16-14-26-34(30,31)23-10-6-4-7-11-23)17-15-27-35(32,33)24-12-8-5-9-13-24/h4-13,18-19,21-22,26-27H,14-17H2,1-3H3/t21-,22+/m1/s1
InChIKeyHACGYWPEHPNBHC-YADHBBJMSA-N
XLogP2.40
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(benzenesulfonamido)ethyl-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[2-(benzenesulfonamido)ethyl-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide (CID 95319048) is N-[2-[2-(benzenesulfonamido)ethyl-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[2-(benzenesulfonamido)ethyl-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[2-(benzenesulfonamido)ethyl-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide is Cc1cnn([C@@H](C)[C@@H](C)N(CCNS(=O)(=O)c2ccccc2)CCNS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[2-[2-(benzenesulfonamido)ethyl-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is HACGYWPEHPNBHC-YADHBBJMSA-N. The full InChI is InChI=1S/C24H33N5O4S2/c1-20-18-25-29(19-20)22(3)21(2)28(16-14-26-34(30,31)23-10-6-4-7-11-23)17-15-27-35(32,33)24-12-8-5-9-13-24/h4-13,18-19,21-22,26-27H,14-17H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of N-[2-[2-(benzenesulfonamido)ethyl-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide?
N-[2-[2-(benzenesulfonamido)ethyl-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 519.69 g/mol, XLogP of 2.40, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(benzenesulfonamido)ethyl-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 95319048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).