1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene

C11H14N2O3S — CID 114959491

IUPAC1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene
SMILESNS(=O)(=O)NCc1cccc(C#CCCO)c1
InChIInChI=1S/C11H14N2O3S/c12-17(15,16)13-9-11-6-3-5-10(8-11)4-1-2-7-14/h3,5-6,8,13-14H,2,7,9H2,(H2,12,15,16)
InChIKeySKYCDPBYYDSTQS-UHFFFAOYSA-N
MW254.31 g/mol
LogP-0.29
Rot. Bonds4

About 1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene

1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene (PubChem CID 114959491) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene.

Molecular Properties

Compound Name1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene
PubChem CID114959491
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene
SMILESNS(=O)(=O)NCc1cccc(C#CCCO)c1
InChIInChI=1S/C11H14N2O3S/c12-17(15,16)13-9-11-6-3-5-10(8-11)4-1-2-7-14/h3,5-6,8,13-14H,2,7,9H2,(H2,12,15,16)
InChIKeySKYCDPBYYDSTQS-UHFFFAOYSA-N
XLogP-0.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 5-0.29
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

4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969690
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide
CID 82842076
2-chloro-N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]furan-3-carboxamide
CID 106688717
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103121255
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide
CID 63243013
4-(3-aminophenyl)but-3-yn-1-ol
CID 69436348
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
CID 63288050
N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methoxy-3-methylbutanamide
CID 103021873
1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154096
4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114816397
1-iodo-3-[(sulfamoylamino)methyl]benzene
CID 20823765

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene?
The IUPAC name of 1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene (CID 114959491) is 1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene.
What is the SMILES notation for 1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene?
The canonical SMILES for 1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene is NS(=O)(=O)NCc1cccc(C#CCCO)c1.
What is the InChIKey of 1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene?
The InChIKey is SKYCDPBYYDSTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c12-17(15,16)13-9-11-6-3-5-10(8-11)4-1-2-7-14/h3,5-6,8,13-14H,2,7,9H2,(H2,12,15,16).
What are the key properties of 1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene?
1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene has a molecular weight of 254.31 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene is sourced from PubChem (CID 114959491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).