N-[4-chloro-2-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-2-dodecylbenzenesulfonamide

C31H39ClN2O3S — CID 154094629

IUPACN-[4-chloro-2-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-2-dodecylbenzenesulfonamide
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1C(=NO)c1ccccc1
InChIInChI=1S/C31H39ClN2O3S/c1-2-3-4-5-6-7-8-9-10-12-17-25-18-15-16-21-30(25)38(36,37)34-29-23-22-27(32)24-28(29)31(33-35)26-19-13-11-14-20-26/h11,13-16,18-24,34-35H,2-10,12,17H2,1H3
InChIKeyGHJSPCWURRUVFL-UHFFFAOYSA-N
MW555.18 g/mol
LogP8.83
Rot. Bonds16

About N-[4-chloro-2-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-2-dodecylbenzenesulfonamide

N-[4-chloro-2-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-2-dodecylbenzenesulfonamide (PubChem CID 154094629) has the molecular formula C31H39ClN2O3S and a molecular weight of 555.18 g/mol. Its IUPAC name is N-[4-chloro-2-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-2-dodecylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-2-dodecylbenzenesulfonamide
PubChem CID154094629
Molecular FormulaC31H39ClN2O3S
Molecular Weight555.18 g/mol
Exact Mass554.24
IUPAC NameN-[4-chloro-2-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-2-dodecylbenzenesulfonamide
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1C(=NO)c1ccccc1
InChIInChI=1S/C31H39ClN2O3S/c1-2-3-4-5-6-7-8-9-10-12-17-25-18-15-16-21-30(25)38(36,37)34-29-23-22-27(32)24-28(29)31(33-35)26-19-13-11-14-20-26/h11,13-16,18-24,34-35H,2-10,12,17H2,1H3
InChIKeyGHJSPCWURRUVFL-UHFFFAOYSA-N
XLogP8.83
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.18
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-dodecyl-N-methylbenzenesulfonamide
CID 154206343
N-[4-chloro-2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]acetamide
CID 6163012
N-[4-chloro-2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]formamide
CID 6522385
N-(2-benzoyl-4-chlorophenyl)-2-nitrosobenzenesulfonamide
CID 87059878
N-[4-chloro-2-(N-methoxy-C-phenylcarbonimidoyl)phenyl]-4-methylbenzenesulfonamide
CID 72554014
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-dodecylbenzenesulfonyl bromide
CID 175762421
2-docosylbenzenesulfonic acid
CID 14818387
2-dodecyl-N-propan-2-ylbenzenesulfonamide
CID 154161934
N-(2-benzoyl-4-chlorophenyl)-4-(ethylamino)benzenesulfonamide
CID 10093266
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-2-dodecylbenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-2-dodecylbenzenesulfonamide (CID 154094629) is N-[4-chloro-2-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-2-dodecylbenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-2-dodecylbenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-2-dodecylbenzenesulfonamide is CCCCCCCCCCCCc1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1C(=NO)c1ccccc1.
What is the InChIKey of N-[4-chloro-2-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-2-dodecylbenzenesulfonamide?
The InChIKey is GHJSPCWURRUVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN2O3S/c1-2-3-4-5-6-7-8-9-10-12-17-25-18-15-16-21-30(25)38(36,37)34-29-23-22-27(32)24-28(29)31(33-35)26-19-13-11-14-20-26/h11,13-16,18-24,34-35H,2-10,12,17H2,1H3.
What are the key properties of N-[4-chloro-2-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-2-dodecylbenzenesulfonamide?
N-[4-chloro-2-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-2-dodecylbenzenesulfonamide has a molecular weight of 555.18 g/mol, XLogP of 8.83, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-2-dodecylbenzenesulfonamide is sourced from PubChem (CID 154094629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).