2-(7-aminoheptylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide

C27H31Cl2N5O4S — CID 76903282

IUPAC2-(7-aminoheptylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(NCCCCCCCN)c1
InChIInChI=1S/C27H31Cl2N5O4S/c1-39(37,38)20-9-10-21(24(16-20)31-14-6-4-2-3-5-13-30)26(35)33-23-11-7-18(28)15-22(23)27(36)34-25-12-8-19(29)17-32-25/h7-12,15-17,31H,2-6,13-14,30H2,1H3,(H,33,35)(H,32,34,36)
InChIKeyVMISJPSUUHMJHG-UHFFFAOYSA-N
MW592.55 g/mol
LogP5.62
Rot. Bonds13

About 2-(7-aminoheptylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide

2-(7-aminoheptylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide (PubChem CID 76903282) has the molecular formula C27H31Cl2N5O4S and a molecular weight of 592.55 g/mol. Its IUPAC name is 2-(7-aminoheptylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-(7-aminoheptylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide
PubChem CID76903282
Molecular FormulaC27H31Cl2N5O4S
Molecular Weight592.55 g/mol
Exact Mass591.15
IUPAC Name2-(7-aminoheptylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(NCCCCCCCN)c1
InChIInChI=1S/C27H31Cl2N5O4S/c1-39(37,38)20-9-10-21(24(16-20)31-14-6-4-2-3-5-13-30)26(35)33-23-11-7-18(28)15-22(23)27(36)34-25-12-8-19(29)17-32-25/h7-12,15-17,31H,2-6,13-14,30H2,1H3,(H,33,35)(H,32,34,36)
InChIKeyVMISJPSUUHMJHG-UHFFFAOYSA-N
XLogP5.62
TPSA143.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-aminoheptylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide?
The IUPAC name of 2-(7-aminoheptylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide (CID 76903282) is 2-(7-aminoheptylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for 2-(7-aminoheptylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide?
The canonical SMILES for 2-(7-aminoheptylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(NCCCCCCCN)c1.
What is the InChIKey of 2-(7-aminoheptylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide?
The InChIKey is VMISJPSUUHMJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O4S/c1-39(37,38)20-9-10-21(24(16-20)31-14-6-4-2-3-5-13-30)26(35)33-23-11-7-18(28)15-22(23)27(36)34-25-12-8-19(29)17-32-25/h7-12,15-17,31H,2-6,13-14,30H2,1H3,(H,33,35)(H,32,34,36).
What are the key properties of 2-(7-aminoheptylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide?
2-(7-aminoheptylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide has a molecular weight of 592.55 g/mol, XLogP of 5.62, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-aminoheptylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 76903282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).