4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol

C14H18N2O3S — CID 114811753

IUPAC4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1NS(=O)(=O)NC1CC1
InChIInChI=1S/C14H18N2O3S/c1-11-10-12(4-2-3-9-17)5-8-14(11)16-20(18,19)15-13-6-7-13/h5,8,10,13,15-17H,3,6-7,9H2,1H3
InChIKeyNSQGZEGVCAVORY-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.14
Rot. Bonds5

About 4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol

4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol (PubChem CID 114811753) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
PubChem CID114811753
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1NS(=O)(=O)NC1CC1
InChIInChI=1S/C14H18N2O3S/c1-11-10-12(4-2-3-9-17)5-8-14(11)16-20(18,19)15-13-6-7-13/h5,8,10,13,15-17H,3,6-7,9H2,1H3
InChIKeyNSQGZEGVCAVORY-UHFFFAOYSA-N
XLogP1.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.14
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

1-cyclopropyl-N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]methanesulfonamide
CID 64989273
4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
CID 114816406
N-cyclopentyl-5-(4-hydroxybut-1-ynyl)-2-methylbenzenesulfonamide
CID 60824735
1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea
CID 116658735
4-[4-[(cyclopropylsulfamoylamino)methyl]phenyl]but-3-yn-1-ol
CID 114811799
3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol
CID 114811692
4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114816399
N-cyclopropyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide
CID 54926200
4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline
CID 114816502
4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114811918
2-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60824580
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide
CID 104671804

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol (CID 114811753) is 4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol is Cc1cc(C#CCCO)ccc1NS(=O)(=O)NC1CC1.
What is the InChIKey of 4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol?
The InChIKey is NSQGZEGVCAVORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-11-10-12(4-2-3-9-17)5-8-14(11)16-20(18,19)15-13-6-7-13/h5,8,10,13,15-17H,3,6-7,9H2,1H3.
What are the key properties of 4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol?
4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol has a molecular weight of 294.38 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol is sourced from PubChem (CID 114811753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).