5-chloro-N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide

C18H25ClN2O3S2 — CID 66930087

IUPAC5-chloro-N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Cl)s1)C(O)c1ccc(N(C)C)cc1
InChIInChI=1S/C18H25ClN2O3S2/c1-5-12(2)17(20-26(23,24)16-11-10-15(19)25-16)18(22)13-6-8-14(9-7-13)21(3)4/h6-12,17-18,20,22H,5H2,1-4H3/t12-,17-,18?/m0/s1
InChIKeyQZRYBNZZIHOWEG-LWNRLHBOSA-N
MW417.00 g/mol
LogP3.89
Rot. Bonds8

About 5-chloro-N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide

5-chloro-N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide (PubChem CID 66930087) has the molecular formula C18H25ClN2O3S2 and a molecular weight of 417.00 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide
PubChem CID66930087
Molecular FormulaC18H25ClN2O3S2
Molecular Weight417.00 g/mol
Exact Mass416.10
IUPAC Name5-chloro-N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Cl)s1)C(O)c1ccc(N(C)C)cc1
InChIInChI=1S/C18H25ClN2O3S2/c1-5-12(2)17(20-26(23,24)16-11-10-15(19)25-16)18(22)13-6-8-14(9-7-13)21(3)4/h6-12,17-18,20,22H,5H2,1-4H3/t12-,17-,18?/m0/s1
InChIKeyQZRYBNZZIHOWEG-LWNRLHBOSA-N
XLogP3.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.00
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(2R,3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide
CID 66930253
5-chloro-N-[(E,3S)-5-hydroxy-3,6-dimethyloct-6-en-4-yl]thiophene-2-sulfonamide
CID 66929976
5-chloro-N-[(E,3S)-5-hydroxy-3-methyldec-7-en-4-yl]thiophene-2-sulfonamide
CID 68699296
5-chloro-N-[(3S,4R)-5-hydroxy-3-methyldec-7-en-4-yl]thiophene-2-sulfonamide
CID 68699299
5-chloro-N-[(E,3S,4S,5R)-5-hydroxy-3-methyldec-7-en-4-yl]thiophene-2-sulfonamide
CID 87542796
5-chloro-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]thiophene-2-sulfonamide
CID 7497893
2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-methylpentanamide
CID 78786909
N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide
CID 154511661
N-[1-(4-bromophenyl)ethyl]-5-chlorothiophene-2-sulfonamide
CID 3835268
sodium;5-chloro-N-(3-ethylpentan-2-yl)thiophene-2-sulfonamide;sulfuric acid
CID 87610468
5-chloro-N-[1-hydroxy-3-(4-methoxyphenyl)butan-2-yl]thiophene-2-sulfonamide
CID 22500888
N-[1-(4-tert-butylphenyl)ethyl]-5-chlorothiophene-2-sulfonamide
CID 22772327

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide (CID 66930087) is 5-chloro-N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide is CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Cl)s1)C(O)c1ccc(N(C)C)cc1.
What is the InChIKey of 5-chloro-N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide?
The InChIKey is QZRYBNZZIHOWEG-LWNRLHBOSA-N. The full InChI is InChI=1S/C18H25ClN2O3S2/c1-5-12(2)17(20-26(23,24)16-11-10-15(19)25-16)18(22)13-6-8-14(9-7-13)21(3)4/h6-12,17-18,20,22H,5H2,1-4H3/t12-,17-,18?/m0/s1.
What are the key properties of 5-chloro-N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide?
5-chloro-N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide has a molecular weight of 417.00 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 66930087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).