N-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide

C34H36N2O4S2 — CID 15165551

IUPACN-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide
SMILESCCCCOc1ccc(NC(=O)c2ccccc2SSc2ccccc2C(=O)Nc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C34H36N2O4S2/c1-3-5-23-39-27-19-15-25(16-20-27)35-33(37)29-11-7-9-13-31(29)41-42-32-14-10-8-12-30(32)34(38)36-26-17-21-28(22-18-26)40-24-6-4-2/h7-22H,3-6,23-24H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyUCQTYXWEPMMQAX-UHFFFAOYSA-N
MW600.81 g/mol
LogP9.35
Rot. Bonds15

About N-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide

N-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide (PubChem CID 15165551) has the molecular formula C34H36N2O4S2 and a molecular weight of 600.81 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide
PubChem CID15165551
Molecular FormulaC34H36N2O4S2
Molecular Weight600.81 g/mol
Exact Mass600.21
IUPAC NameN-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide
SMILESCCCCOc1ccc(NC(=O)c2ccccc2SSc2ccccc2C(=O)Nc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C34H36N2O4S2/c1-3-5-23-39-27-19-15-25(16-20-27)35-33(37)29-11-7-9-13-31(29)41-42-32-14-10-8-12-30(32)34(38)36-26-17-21-28(22-18-26)40-24-6-4-2/h7-22H,3-6,23-24H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyUCQTYXWEPMMQAX-UHFFFAOYSA-N
XLogP9.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.81
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butoxyphenyl)-2-propan-2-yloxybenzamide
CID 17045605
2-butoxy-N-(4-propoxyphenyl)benzamide
CID 4943156
2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
2-pentoxy-N-(4-propoxyphenyl)benzamide
CID 4946753
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408
2-hexoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958241
2-iodo-N-(4-propoxyphenyl)benzamide
CID 4942969
N-(4-butoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 19628186
N-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 23095715
2-(2-phenoxyethoxy)-N-(4-propoxyphenyl)benzamide
CID 4954419
N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
CID 4933795
2-butoxy-N-(4-methylphenyl)benzamide
CID 4940933

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide?
The IUPAC name of N-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide (CID 15165551) is N-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide.
What is the SMILES notation for N-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide?
The canonical SMILES for N-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide is CCCCOc1ccc(NC(=O)c2ccccc2SSc2ccccc2C(=O)Nc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide?
The InChIKey is UCQTYXWEPMMQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O4S2/c1-3-5-23-39-27-19-15-25(16-20-27)35-33(37)29-11-7-9-13-31(29)41-42-32-14-10-8-12-30(32)34(38)36-26-17-21-28(22-18-26)40-24-6-4-2/h7-22H,3-6,23-24H2,1-2H3,(H,35,37)(H,36,38).
What are the key properties of N-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide?
N-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide has a molecular weight of 600.81 g/mol, XLogP of 9.35, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide is sourced from PubChem (CID 15165551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).