2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide

C14H18N2O4S — CID 106342056

IUPAC2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide
SMILESCS(=O)(=O)NCCCNC(=O)c1ccccc1C#CCO
InChIInChI=1S/C14H18N2O4S/c1-21(19,20)16-10-5-9-15-14(18)13-8-3-2-6-12(13)7-4-11-17/h2-3,6,8,16-17H,5,9-11H2,1H3,(H,15,18)
InChIKeyLJYQIECQQXMZNN-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.30
Rot. Bonds6

About 2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide

2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide (PubChem CID 106342056) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide
PubChem CID106342056
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide
SMILESCS(=O)(=O)NCCCNC(=O)c1ccccc1C#CCO
InChIInChI=1S/C14H18N2O4S/c1-21(19,20)16-10-5-9-15-14(18)13-8-3-2-6-12(13)7-4-11-17/h2-3,6,8,16-17H,5,9-11H2,1H3,(H,15,18)
InChIKeyLJYQIECQQXMZNN-UHFFFAOYSA-N
XLogP-0.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide
CID 83115719
2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide
CID 106005836
5-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]thiophene-2-carboxamide
CID 106342057
2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid
CID 169485909
3-(3-aminoprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]pyridine-2-carboxamide
CID 106342128
N-[2-(ethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)benzamide
CID 54921802
2-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60815475
2-(3-hydroxyprop-1-ynyl)-N-(2-pyridin-4-ylethyl)benzamide
CID 60903757
3-bromo-2-fluoro-N-[3-(methanesulfonamido)propyl]benzamide
CID 106547809
5-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]pyridine-3-carboxamide
CID 106342053
N-butyl-2-prop-1-ynylbenzamide
CID 15438687
N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60822753

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide (CID 106342056) is 2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide is CS(=O)(=O)NCCCNC(=O)c1ccccc1C#CCO.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide?
The InChIKey is LJYQIECQQXMZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-21(19,20)16-10-5-9-15-14(18)13-8-3-2-6-12(13)7-4-11-17/h2-3,6,8,16-17H,5,9-11H2,1H3,(H,15,18).
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide?
2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide has a molecular weight of 310.38 g/mol, XLogP of -0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide is sourced from PubChem (CID 106342056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).