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

C18H22ClNO4S2 — CID 93143055

IUPAC[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate
SMILESCC[C@H](C)N(Cc1cc(Cl)ccc1OS(=O)(=O)CC)C(=O)c1cccs1
InChIInChI=1S/C18H22ClNO4S2/c1-4-13(3)20(18(21)17-7-6-10-25-17)12-14-11-15(19)8-9-16(14)24-26(22,23)5-2/h6-11,13H,4-5,12H2,1-3H3/t13-/m0/s1
InChIKeyKJCZFICFXRVBDA-ZDUSSCGKSA-N
MW415.96 g/mol
LogP4.57
Rot. Bonds8

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

[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate (PubChem CID 93143055) has the molecular formula C18H22ClNO4S2 and a molecular weight of 415.96 g/mol. Its IUPAC name is [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate.

Molecular Properties

Compound Name[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate
PubChem CID93143055
Molecular FormulaC18H22ClNO4S2
Molecular Weight415.96 g/mol
Exact Mass415.07
IUPAC Name[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate
SMILESCC[C@H](C)N(Cc1cc(Cl)ccc1OS(=O)(=O)CC)C(=O)c1cccs1
InChIInChI=1S/C18H22ClNO4S2/c1-4-13(3)20(18(21)17-7-6-10-25-17)12-14-11-15(19)8-9-16(14)24-26(22,23)5-2/h6-11,13H,4-5,12H2,1-3H3/t13-/m0/s1
InChIKeyKJCZFICFXRVBDA-ZDUSSCGKSA-N
XLogP4.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.96
LogP ≤ 54.57
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] 4-acetamidobenzenesulfonate
CID 93304466
[4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42812110
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123276
[5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 98421307
[2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate
CID 42812112
N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide
CID 93128947
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3298312
[2-[[2-(dimethylamino)ethyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 42811499
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519056
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301761
[4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42812115
[2-[[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 46135280

Frequently Asked Questions

What is the IUPAC name of [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate?
The IUPAC name of [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate (CID 93143055) is [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate.
What is the SMILES notation for [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate?
The canonical SMILES for [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate is CC[C@H](C)N(Cc1cc(Cl)ccc1OS(=O)(=O)CC)C(=O)c1cccs1.
What is the InChIKey of [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate?
The InChIKey is KJCZFICFXRVBDA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22ClNO4S2/c1-4-13(3)20(18(21)17-7-6-10-25-17)12-14-11-15(19)8-9-16(14)24-26(22,23)5-2/h6-11,13H,4-5,12H2,1-3H3/t13-/m0/s1.
What are the key properties of [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate?
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate has a molecular weight of 415.96 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate is sourced from PubChem (CID 93143055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).