5-chloro-N-[2-[4-[(cyclohexylcarbamoylamino)oxysulfanyl-methylamino]phenyl]ethyl]-2-methoxybenzamide;sulfane

C24H33ClN4O4S2 — CID 170028747

IUPAC5-chloro-N-[2-[4-[(cyclohexylcarbamoylamino)oxysulfanyl-methylamino]phenyl]ethyl]-2-methoxybenzamide;sulfane
SMILESCOc1ccc(Cl)cc1C(=O)NCCc1ccc(N(C)SONC(=O)NC2CCCCC2)cc1.S
InChIInChI=1S/C24H31ClN4O4S.H2S/c1-29(34-33-28-24(31)27-19-6-4-3-5-7-19)20-11-8-17(9-12-20)14-15-26-23(30)21-16-18(25)10-13-22(21)32-2;/h8-13,16,19H,3-7,14-15H2,1-2H3,(H,26,30)(H2,27,28,31);1H2
InChIKeyRRCOGXHNMQSQNA-UHFFFAOYSA-N
MW541.14 g/mol
LogP5.00
Rot. Bonds10

About 5-chloro-N-[2-[4-[(cyclohexylcarbamoylamino)oxysulfanyl-methylamino]phenyl]ethyl]-2-methoxybenzamide;sulfane

5-chloro-N-[2-[4-[(cyclohexylcarbamoylamino)oxysulfanyl-methylamino]phenyl]ethyl]-2-methoxybenzamide;sulfane (PubChem CID 170028747) has the molecular formula C24H33ClN4O4S2 and a molecular weight of 541.14 g/mol. Its IUPAC name is 5-chloro-N-[2-[4-[(cyclohexylcarbamoylamino)oxysulfanyl-methylamino]phenyl]ethyl]-2-methoxybenzamide;sulfane.

Molecular Properties

Compound Name5-chloro-N-[2-[4-[(cyclohexylcarbamoylamino)oxysulfanyl-methylamino]phenyl]ethyl]-2-methoxybenzamide;sulfane
PubChem CID170028747
Molecular FormulaC24H33ClN4O4S2
Molecular Weight541.14 g/mol
Exact Mass540.16
IUPAC Name5-chloro-N-[2-[4-[(cyclohexylcarbamoylamino)oxysulfanyl-methylamino]phenyl]ethyl]-2-methoxybenzamide;sulfane
SMILESCOc1ccc(Cl)cc1C(=O)NCCc1ccc(N(C)SONC(=O)NC2CCCCC2)cc1.S
InChIInChI=1S/C24H31ClN4O4S.H2S/c1-29(34-33-28-24(31)27-19-6-4-3-5-7-19)20-11-8-17(9-12-20)14-15-26-23(30)21-16-18(25)10-13-22(21)32-2;/h8-13,16,19H,3-7,14-15H2,1-2H3,(H,26,30)(H2,27,28,31);1H2
InChIKeyRRCOGXHNMQSQNA-UHFFFAOYSA-N
XLogP5.00
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.14
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cerium;5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
CID 88767103
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
[[4-[3-[(5-chloro-2-methoxybenzoyl)amino]propyl]phenyl]-(cyclohexylcarbamoylamino)boranyl] formate
CID 155589547
5-chloro-N-[2-[4-[(4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide
CID 3082214
5-chloro-2-methoxy-N-[2-[4-[(3,3,4,5,5-pentadeuterio-4-hydroxycyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]benzamide
CID 171391674
5-chloro-2-methoxy-N-[2-(4-piperidin-1-ylphenyl)ethyl]benzamide
CID 16890087
5-chloro-N-[2-(4-iodophenyl)ethyl]-2-methoxybenzamide
CID 10645534
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-5-methylbenzamide
CID 44567440
2-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]acetic acid
CID 23453045
5-chloro-N-(cyclohexylmethyl)-2-methoxybenzamide
CID 2666780
5-chloro-2-methoxy-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 170994520
5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;3,8,9-trihydroxybenzo[c]chromen-6-one
CID 91754689

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[4-[(cyclohexylcarbamoylamino)oxysulfanyl-methylamino]phenyl]ethyl]-2-methoxybenzamide;sulfane?
The IUPAC name of 5-chloro-N-[2-[4-[(cyclohexylcarbamoylamino)oxysulfanyl-methylamino]phenyl]ethyl]-2-methoxybenzamide;sulfane (CID 170028747) is 5-chloro-N-[2-[4-[(cyclohexylcarbamoylamino)oxysulfanyl-methylamino]phenyl]ethyl]-2-methoxybenzamide;sulfane.
What is the SMILES notation for 5-chloro-N-[2-[4-[(cyclohexylcarbamoylamino)oxysulfanyl-methylamino]phenyl]ethyl]-2-methoxybenzamide;sulfane?
The canonical SMILES for 5-chloro-N-[2-[4-[(cyclohexylcarbamoylamino)oxysulfanyl-methylamino]phenyl]ethyl]-2-methoxybenzamide;sulfane is COc1ccc(Cl)cc1C(=O)NCCc1ccc(N(C)SONC(=O)NC2CCCCC2)cc1.S.
What is the InChIKey of 5-chloro-N-[2-[4-[(cyclohexylcarbamoylamino)oxysulfanyl-methylamino]phenyl]ethyl]-2-methoxybenzamide;sulfane?
The InChIKey is RRCOGXHNMQSQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O4S.H2S/c1-29(34-33-28-24(31)27-19-6-4-3-5-7-19)20-11-8-17(9-12-20)14-15-26-23(30)21-16-18(25)10-13-22(21)32-2;/h8-13,16,19H,3-7,14-15H2,1-2H3,(H,26,30)(H2,27,28,31);1H2.
What are the key properties of 5-chloro-N-[2-[4-[(cyclohexylcarbamoylamino)oxysulfanyl-methylamino]phenyl]ethyl]-2-methoxybenzamide;sulfane?
5-chloro-N-[2-[4-[(cyclohexylcarbamoylamino)oxysulfanyl-methylamino]phenyl]ethyl]-2-methoxybenzamide;sulfane has a molecular weight of 541.14 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[4-[(cyclohexylcarbamoylamino)oxysulfanyl-methylamino]phenyl]ethyl]-2-methoxybenzamide;sulfane is sourced from PubChem (CID 170028747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).