4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide

C24H26ClN3O3S — CID 1146949

IUPAC4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1N1CCN(CCO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN3O3S/c25-18-7-9-19(10-8-18)32(30,31)26-23-20-5-1-3-17-4-2-6-21(22(17)20)24(23)28-13-11-27(12-14-28)15-16-29/h1-10,23-24,26,29H,11-16H2/t23-,24-/m1/s1
InChIKeyVFAVVOXTSBUZJC-DNQXCXABSA-N
MW472.01 g/mol
LogP3.18
Rot. Bonds6

About 4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide

4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (PubChem CID 1146949) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is 4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
PubChem CID1146949
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Name4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1N1CCN(CCO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN3O3S/c25-18-7-9-19(10-8-18)32(30,31)26-23-20-5-1-3-17-4-2-6-21(22(17)20)24(23)28-13-11-27(12-14-28)15-16-29/h1-10,23-24,26,29H,11-16H2/t23-,24-/m1/s1
InChIKeyVFAVVOXTSBUZJC-DNQXCXABSA-N
XLogP3.18
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2S)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167604
4-[(1R,2S)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 28587015
ethyl 1-[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]piperidine-4-carboxylate
CID 92825903
4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide
CID 3792361
4-[(1R,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 28503022
[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-dimethylazanium
CID 7324622
4-chloro-N-[2-(dimethylamino)-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 2898123
N-[(1R,2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167688
4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167663
4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167670
N-[(1S,2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide
CID 1304098
N-[(1S,2S)-2-morpholin-4-yl-1,2-dihydroacenaphthylen-1-yl]methanesulfonamide
CID 892430

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (CID 1146949) is 4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1N1CCN(CCO)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The InChIKey is VFAVVOXTSBUZJC-DNQXCXABSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c25-18-7-9-19(10-8-18)32(30,31)26-23-20-5-1-3-17-4-2-6-21(22(17)20)24(23)28-13-11-27(12-14-28)15-16-29/h1-10,23-24,26,29H,11-16H2/t23-,24-/m1/s1.
What are the key properties of 4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide has a molecular weight of 472.01 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R,2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is sourced from PubChem (CID 1146949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).