[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate

C24H25ClN2O5S2 — CID 93304466

IUPAC[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
SMILESCC[C@H](C)N(Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)c1cccs1
InChIInChI=1S/C24H25ClN2O5S2/c1-4-16(2)27(24(29)23-6-5-13-33-23)15-18-14-19(25)7-12-22(18)32-34(30,31)21-10-8-20(9-11-21)26-17(3)28/h5-14,16H,4,15H2,1-3H3,(H,26,28)/t16-/m0/s1
InChIKeyULGBAUBOTLTLRO-INIZCTEOSA-N
MW521.06 g/mol
LogP5.57
Rot. Bonds9

About [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate

[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate (PubChem CID 93304466) has the molecular formula C24H25ClN2O5S2 and a molecular weight of 521.06 g/mol. Its IUPAC name is [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
PubChem CID93304466
Molecular FormulaC24H25ClN2O5S2
Molecular Weight521.06 g/mol
Exact Mass520.09
IUPAC Name[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
SMILESCC[C@H](C)N(Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)c1cccs1
InChIInChI=1S/C24H25ClN2O5S2/c1-4-16(2)27(24(29)23-6-5-13-33-23)15-18-14-19(25)7-12-22(18)32-34(30,31)21-10-8-20(9-11-21)26-17(3)28/h5-14,16H,4,15H2,1-3H3,(H,26,28)/t16-/m0/s1
InChIKeyULGBAUBOTLTLRO-INIZCTEOSA-N
XLogP5.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304416
[4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42812110
[5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 98421307
[4-chloro-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135721
[2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301897
[2-[[[(2R)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93302030
[5-[[[(2S)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93302015
[4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71956891
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71955427
N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide
CID 93128947
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135288

Frequently Asked Questions

What is the IUPAC name of [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate (CID 93304466) is [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate is CC[C@H](C)N(Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)c1cccs1.
What is the InChIKey of [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate?
The InChIKey is ULGBAUBOTLTLRO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25ClN2O5S2/c1-4-16(2)27(24(29)23-6-5-13-33-23)15-18-14-19(25)7-12-22(18)32-34(30,31)21-10-8-20(9-11-21)26-17(3)28/h5-14,16H,4,15H2,1-3H3,(H,26,28)/t16-/m0/s1.
What are the key properties of [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate?
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate has a molecular weight of 521.06 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 93304466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).