4-chloro-2-(3-propan-2-yloxypropoxy)benzenesulfonamide

C12H18ClNO4S — CID 125419523

IUPAC4-chloro-2-(3-propan-2-yloxypropoxy)benzenesulfonamide
SMILESCC(C)OCCCOc1cc(Cl)ccc1S(N)(=O)=O
InChIInChI=1S/C12H18ClNO4S/c1-9(2)17-6-3-7-18-11-8-10(13)4-5-12(11)19(14,15)16/h4-5,8-9H,3,6-7H2,1-2H3,(H2,14,15,16)
InChIKeyMUTPEUXWVRSWOK-UHFFFAOYSA-N
MW307.80 g/mol
LogP2.18
Rot. Bonds7

About 4-chloro-2-(3-propan-2-yloxypropoxy)benzenesulfonamide

4-chloro-2-(3-propan-2-yloxypropoxy)benzenesulfonamide (PubChem CID 125419523) has the molecular formula C12H18ClNO4S and a molecular weight of 307.80 g/mol. Its IUPAC name is 4-chloro-2-(3-propan-2-yloxypropoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-(3-propan-2-yloxypropoxy)benzenesulfonamide
PubChem CID125419523
Molecular FormulaC12H18ClNO4S
Molecular Weight307.80 g/mol
Exact Mass307.06
IUPAC Name4-chloro-2-(3-propan-2-yloxypropoxy)benzenesulfonamide
SMILESCC(C)OCCCOc1cc(Cl)ccc1S(N)(=O)=O
InChIInChI=1S/C12H18ClNO4S/c1-9(2)17-6-3-7-18-11-8-10(13)4-5-12(11)19(14,15)16/h4-5,8-9H,3,6-7H2,1-2H3,(H2,14,15,16)
InChIKeyMUTPEUXWVRSWOK-UHFFFAOYSA-N
XLogP2.18
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 52.18
H-Bond Donors ≤ 51
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-2-(3-ethoxypropoxy)benzenesulfonamide
CID 65180427
2-butoxy-5-chlorobenzenesulfonamide
CID 62103523
4-methyl-2-pentoxybenzenesulfonamide
CID 50876723
5-amino-2-methyl-3-(2-propan-2-yloxyethoxy)benzenesulfonamide
CID 79904731
3-fluoro-4-(2-propan-2-yloxyethoxy)benzenesulfonamide
CID 61485134
5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide
CID 82914643
5-chloro-2-(3,3,3-trifluoropropoxy)benzenesulfonamide
CID 64567349
2,5-dichloro-N-(2-propan-2-yloxyethyl)-3-sulfamoylbenzamide
CID 104766713
(1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol
CID 63364452
[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]methanol
CID 61485306
2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]-N-(3-propan-2-yloxypropyl)propanamide
CID 43890415
4-chloro-1-methyl-2-(2-propan-2-ylsulfonylethoxy)benzene
CID 106732640

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-propan-2-yloxypropoxy)benzenesulfonamide?
The IUPAC name of 4-chloro-2-(3-propan-2-yloxypropoxy)benzenesulfonamide (CID 125419523) is 4-chloro-2-(3-propan-2-yloxypropoxy)benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-(3-propan-2-yloxypropoxy)benzenesulfonamide?
The canonical SMILES for 4-chloro-2-(3-propan-2-yloxypropoxy)benzenesulfonamide is CC(C)OCCCOc1cc(Cl)ccc1S(N)(=O)=O.
What is the InChIKey of 4-chloro-2-(3-propan-2-yloxypropoxy)benzenesulfonamide?
The InChIKey is MUTPEUXWVRSWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S/c1-9(2)17-6-3-7-18-11-8-10(13)4-5-12(11)19(14,15)16/h4-5,8-9H,3,6-7H2,1-2H3,(H2,14,15,16).
What are the key properties of 4-chloro-2-(3-propan-2-yloxypropoxy)benzenesulfonamide?
4-chloro-2-(3-propan-2-yloxypropoxy)benzenesulfonamide has a molecular weight of 307.80 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-propan-2-yloxypropoxy)benzenesulfonamide is sourced from PubChem (CID 125419523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).