4-chloro-N-[2-(3-methoxypropylsulfonyl)ethyl]aniline

C12H18ClNO3S — CID 106513408

IUPAC4-chloro-N-[2-(3-methoxypropylsulfonyl)ethyl]aniline
SMILESCOCCCS(=O)(=O)CCNc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO3S/c1-17-8-2-9-18(15,16)10-7-14-12-5-3-11(13)4-6-12/h3-6,14H,2,7-10H2,1H3
InChIKeyBMVHONXCHBITHW-UHFFFAOYSA-N
MW291.80 g/mol
LogP2.20
Rot. Bonds8

About 4-chloro-N-[2-(3-methoxypropylsulfonyl)ethyl]aniline

4-chloro-N-[2-(3-methoxypropylsulfonyl)ethyl]aniline (PubChem CID 106513408) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 4-chloro-N-[2-(3-methoxypropylsulfonyl)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[2-(3-methoxypropylsulfonyl)ethyl]aniline
PubChem CID106513408
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name4-chloro-N-[2-(3-methoxypropylsulfonyl)ethyl]aniline
SMILESCOCCCS(=O)(=O)CCNc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO3S/c1-17-8-2-9-18(15,16)10-7-14-12-5-3-11(13)4-6-12/h3-6,14H,2,7-10H2,1H3
InChIKeyBMVHONXCHBITHW-UHFFFAOYSA-N
XLogP2.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 52.20
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

4-chloro-N-(2-propylsulfonylethyl)aniline
CID 106513312
N'-(4-chlorophenyl)-N-(3-methoxypropyl)ethane-1,2-diamine
CID 54805618
2-(4-chloroanilino)ethanesulfonamide
CID 114384668
N-(2-ethylsulfonylethyl)-4-methoxyaniline
CID 43807675
4-methoxy-N-(3-methoxypropyl)aniline
CID 60925973
1-(4-chlorophenyl)-N-(3-methoxypropyl)methanesulfonamide
CID 18891255
5-chloro-2-fluoro-N-(3-methoxypropyl)benzenesulfonamide
CID 110759335
N-(3-bromo-4-fluorophenyl)-3-methoxypropane-1-sulfonamide
CID 104779607
2-(4-chloroanilino)-N-(2-methoxyethyl)acetamide
CID 39347241
5-chloro-2-(3-methoxypropylsulfonyl)aniline
CID 81174746
3,4-difluoro-N-(2-propylsulfonylethyl)aniline
CID 106723062
4-(4-methoxybutylamino)benzoic acid
CID 62232205

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3-methoxypropylsulfonyl)ethyl]aniline?
The IUPAC name of 4-chloro-N-[2-(3-methoxypropylsulfonyl)ethyl]aniline (CID 106513408) is 4-chloro-N-[2-(3-methoxypropylsulfonyl)ethyl]aniline.
What is the SMILES notation for 4-chloro-N-[2-(3-methoxypropylsulfonyl)ethyl]aniline?
The canonical SMILES for 4-chloro-N-[2-(3-methoxypropylsulfonyl)ethyl]aniline is COCCCS(=O)(=O)CCNc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(3-methoxypropylsulfonyl)ethyl]aniline?
The InChIKey is BMVHONXCHBITHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-17-8-2-9-18(15,16)10-7-14-12-5-3-11(13)4-6-12/h3-6,14H,2,7-10H2,1H3.
What are the key properties of 4-chloro-N-[2-(3-methoxypropylsulfonyl)ethyl]aniline?
4-chloro-N-[2-(3-methoxypropylsulfonyl)ethyl]aniline has a molecular weight of 291.80 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3-methoxypropylsulfonyl)ethyl]aniline is sourced from PubChem (CID 106513408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).