N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide

C12H14ClN3O3S — CID 79287467

IUPACN-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C12H14ClN3O3S/c1-3-6-14-8-12(17)15-9-4-5-11(10(13)7-9)16-20(2,18)19/h1,4-5,7,14,16H,6,8H2,2H3,(H,15,17)
InChIKeyHRNZVFVELXHIMJ-UHFFFAOYSA-N
MW315.78 g/mol
LogP0.87
Rot. Bonds6

About N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide

N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide (PubChem CID 79287467) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide
PubChem CID79287467
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC NameN-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C12H14ClN3O3S/c1-3-6-14-8-12(17)15-9-4-5-11(10(13)7-9)16-20(2,18)19/h1,4-5,7,14,16H,6,8H2,2H3,(H,15,17)
InChIKeyHRNZVFVELXHIMJ-UHFFFAOYSA-N
XLogP0.87
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 50.87
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-chloro-5-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79287733
2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569450
N-[4-chloro-3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide
CID 79287636
4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide
CID 81076100
N-(4-bromo-2-chlorophenyl)-2-(prop-2-ynylamino)acetamide
CID 112722691
N-(2-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908681
N-(3-chloro-4-propoxyphenyl)-2-(prop-2-ynylamino)acetamide
CID 79286490
N-[3-chloro-4-(methanesulfonamido)phenyl]methanesulfonamide
CID 5120140
3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79271626
3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide
CID 81070770
2-bromo-N-[3-chloro-4-(methanesulfonamido)phenyl]butanamide
CID 62855661
N-(4-acetamidophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908561

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide?
The IUPAC name of N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide (CID 79287467) is N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide is C#CCNCC(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide?
The InChIKey is HRNZVFVELXHIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-3-6-14-8-12(17)15-9-4-5-11(10(13)7-9)16-20(2,18)19/h1,4-5,7,14,16H,6,8H2,2H3,(H,15,17).
What are the key properties of N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide?
N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide has a molecular weight of 315.78 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 79287467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).