4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol

C12H15ClN2O3S — CID 114811918

IUPAC4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol
SMILESCCNS(=O)(=O)Nc1cc(C#CCCO)ccc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-2-14-19(17,18)15-12-9-10(5-3-4-8-16)6-7-11(12)13/h6-7,9,14-16H,2,4,8H2,1H3
InChIKeyRANRIWQSVKMQJQ-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.34
Rot. Bonds5

About 4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol

4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol (PubChem CID 114811918) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol
PubChem CID114811918
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol
SMILESCCNS(=O)(=O)Nc1cc(C#CCCO)ccc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-2-14-19(17,18)15-12-9-10(5-3-4-8-16)6-7-11(12)13/h6-7,9,14-16H,2,4,8H2,1H3
InChIKeyRANRIWQSVKMQJQ-UHFFFAOYSA-N
XLogP1.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol
CID 114811692
3-[3-ethyl-4-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114812002
2-acetamido-N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 62915604
4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114816399
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide
CID 62914499
4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
CID 114816406
N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60823053
4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
CID 114811753
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-cyclopropylacetamide
CID 62915790
3-[3-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811666
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]pyridine-2-carboxamide
CID 62914335
N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 54922638

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol (CID 114811918) is 4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol is CCNS(=O)(=O)Nc1cc(C#CCCO)ccc1Cl.
What is the InChIKey of 4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol?
The InChIKey is RANRIWQSVKMQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-2-14-19(17,18)15-12-9-10(5-3-4-8-16)6-7-11(12)13/h6-7,9,14-16H,2,4,8H2,1H3.
What are the key properties of 4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol?
4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol has a molecular weight of 302.78 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 114811918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).