5-chloro-N-[(2S,3S)-1-hydroxy-3-phenyloctan-2-yl]thiophene-2-sulfonamide

C18H24ClNO3S2 — CID 66929777

IUPAC5-chloro-N-[(2S,3S)-1-hydroxy-3-phenyloctan-2-yl]thiophene-2-sulfonamide
SMILESCCCCC[C@@H](c1ccccc1)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H24ClNO3S2/c1-2-3-5-10-15(14-8-6-4-7-9-14)16(13-21)20-25(22,23)18-12-11-17(19)24-18/h4,6-9,11-12,15-16,20-21H,2-3,5,10,13H2,1H3/t15-,16+/m0/s1
InChIKeyRURTYPDLWJYNHM-JKSUJKDBSA-N
MW401.98 g/mol
LogP4.40
Rot. Bonds10

About 5-chloro-N-[(2S,3S)-1-hydroxy-3-phenyloctan-2-yl]thiophene-2-sulfonamide

5-chloro-N-[(2S,3S)-1-hydroxy-3-phenyloctan-2-yl]thiophene-2-sulfonamide (PubChem CID 66929777) has the molecular formula C18H24ClNO3S2 and a molecular weight of 401.98 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3S)-1-hydroxy-3-phenyloctan-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2S,3S)-1-hydroxy-3-phenyloctan-2-yl]thiophene-2-sulfonamide
PubChem CID66929777
Molecular FormulaC18H24ClNO3S2
Molecular Weight401.98 g/mol
Exact Mass401.09
IUPAC Name5-chloro-N-[(2S,3S)-1-hydroxy-3-phenyloctan-2-yl]thiophene-2-sulfonamide
SMILESCCCCC[C@@H](c1ccccc1)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H24ClNO3S2/c1-2-3-5-10-15(14-8-6-4-7-9-14)16(13-21)20-25(22,23)18-12-11-17(19)24-18/h4,6-9,11-12,15-16,20-21H,2-3,5,10,13H2,1H3/t15-,16+/m0/s1
InChIKeyRURTYPDLWJYNHM-JKSUJKDBSA-N
XLogP4.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.98
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(2S,3S)-1-hydroxy-3-phenylhexan-2-yl]thiophene-2-sulfonamide
CID 66930190
5-chloro-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxynonan-2-yl]thiophene-2-sulfonamide
CID 66929724
5-chloro-N-[(2R,3R)-1-hydroxy-3-propylnonan-2-yl]thiophene-2-sulfonamide
CID 10110420
5-chloro-N-[(2S,3S)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide
CID 44571758
5-chloro-N-(1-hydroxy-3-propylnonan-2-yl)thiophene-2-sulfonamide
CID 22500763
5-chloro-N-(1-hydroxy-3-methylnonan-2-yl)thiophene-2-sulfonamide
CID 22500801
5-chloro-N-(1-hydroxyheptan-2-yl)thiophene-2-sulfonamide
CID 68540037
5-chloro-N-[(2S,3R)-1-hydroxy-3-(4-phenylphenyl)butan-2-yl]thiophene-2-sulfonamide
CID 66929809
5-chloro-N-(1-hydroxy-3-phenylmethoxybutan-2-yl)thiophene-2-sulfonamide
CID 22500794
5-bromo-N-[3-(furan-2-yl)-1-hydroxynonan-2-yl]thiophene-2-sulfonamide
CID 23001715
5-chloro-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]thiophene-2-sulfonamide
CID 66929668
(2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 80751001

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S,3S)-1-hydroxy-3-phenyloctan-2-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(2S,3S)-1-hydroxy-3-phenyloctan-2-yl]thiophene-2-sulfonamide (CID 66929777) is 5-chloro-N-[(2S,3S)-1-hydroxy-3-phenyloctan-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(2S,3S)-1-hydroxy-3-phenyloctan-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(2S,3S)-1-hydroxy-3-phenyloctan-2-yl]thiophene-2-sulfonamide is CCCCC[C@@H](c1ccccc1)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[(2S,3S)-1-hydroxy-3-phenyloctan-2-yl]thiophene-2-sulfonamide?
The InChIKey is RURTYPDLWJYNHM-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H24ClNO3S2/c1-2-3-5-10-15(14-8-6-4-7-9-14)16(13-21)20-25(22,23)18-12-11-17(19)24-18/h4,6-9,11-12,15-16,20-21H,2-3,5,10,13H2,1H3/t15-,16+/m0/s1.
What are the key properties of 5-chloro-N-[(2S,3S)-1-hydroxy-3-phenyloctan-2-yl]thiophene-2-sulfonamide?
5-chloro-N-[(2S,3S)-1-hydroxy-3-phenyloctan-2-yl]thiophene-2-sulfonamide has a molecular weight of 401.98 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S,3S)-1-hydroxy-3-phenyloctan-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 66929777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).