[4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate

C16H18ClNO4S2 — CID 42812110

IUPAC[4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)N(Cc1cc(Cl)ccc1OS(C)(=O)=O)C(=O)c1cccs1
InChIInChI=1S/C16H18ClNO4S2/c1-11(2)18(16(19)15-5-4-8-23-15)10-12-9-13(17)6-7-14(12)22-24(3,20)21/h4-9,11H,10H2,1-3H3
InChIKeyCNKXBQGARYWTKE-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.79
Rot. Bonds6

About [4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate

[4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 42812110) has the molecular formula C16H18ClNO4S2 and a molecular weight of 387.91 g/mol. Its IUPAC name is [4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
PubChem CID42812110
Molecular FormulaC16H18ClNO4S2
Molecular Weight387.91 g/mol
Exact Mass387.04
IUPAC Name[4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)N(Cc1cc(Cl)ccc1OS(C)(=O)=O)C(=O)c1cccs1
InChIInChI=1S/C16H18ClNO4S2/c1-11(2)18(16(19)15-5-4-8-23-15)10-12-9-13(17)6-7-14(12)22-24(3,20)21/h4-9,11H,10H2,1-3H3
InChIKeyCNKXBQGARYWTKE-UHFFFAOYSA-N
XLogP3.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate
CID 93143055
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304466
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123276
[2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate
CID 42812112
[4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 71955350
N-(2-bromoethyl)-N-propan-2-ylthiophene-2-carboxamide
CID 80666303
[5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42812136
[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5010094
[5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 98421307
N-propan-2-yl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 61036038
ethyl 2-[propan-2-yl(thiophene-2-carbonyl)amino]acetate
CID 54896878
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propan-2-ylthiophene-2-carboxamide
CID 83280374

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate (CID 42812110) is [4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate is CC(C)N(Cc1cc(Cl)ccc1OS(C)(=O)=O)C(=O)c1cccs1.
What is the InChIKey of [4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is CNKXBQGARYWTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4S2/c1-11(2)18(16(19)15-5-4-8-23-15)10-12-9-13(17)6-7-14(12)22-24(3,20)21/h4-9,11H,10H2,1-3H3.
What are the key properties of [4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate?
[4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 387.91 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 42812110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).