2-(6-aminohexylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide

C26H29Cl2N5O4S — CID 76903281

IUPAC2-(6-aminohexylamino)-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(NCCCCCCN)c1
InChIInChI=1S/C26H29Cl2N5O4S/c1-38(36,37)19-8-9-20(23(15-19)30-13-5-3-2-4-12-29)25(34)32-22-10-6-17(27)14-21(22)26(35)33-24-11-7-18(28)16-31-24/h6-11,14-16,30H,2-5,12-13,29H2,1H3,(H,32,34)(H,31,33,35)
InChIKeyBPCLMRQCMSZQGT-UHFFFAOYSA-N
MW578.52 g/mol
LogP5.23
Rot. Bonds12

About 2-(6-aminohexylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide

2-(6-aminohexylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide (PubChem CID 76903281) has the molecular formula C26H29Cl2N5O4S and a molecular weight of 578.52 g/mol. Its IUPAC name is 2-(6-aminohexylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-(6-aminohexylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide
PubChem CID76903281
Molecular FormulaC26H29Cl2N5O4S
Molecular Weight578.52 g/mol
Exact Mass577.13
IUPAC Name2-(6-aminohexylamino)-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(NCCCCCCN)c1
InChIInChI=1S/C26H29Cl2N5O4S/c1-38(36,37)19-8-9-20(23(15-19)30-13-5-3-2-4-12-29)25(34)32-22-10-6-17(27)14-21(22)26(35)33-24-11-7-18(28)16-31-24/h6-11,14-16,30H,2-5,12-13,29H2,1H3,(H,32,34)(H,31,33,35)
InChIKeyBPCLMRQCMSZQGT-UHFFFAOYSA-N
XLogP5.23
TPSA143.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 55.23
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-(6-aminohexylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide?
The IUPAC name of 2-(6-aminohexylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide (CID 76903281) is 2-(6-aminohexylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for 2-(6-aminohexylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide?
The canonical SMILES for 2-(6-aminohexylamino)-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(NCCCCCCN)c1.
What is the InChIKey of 2-(6-aminohexylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide?
The InChIKey is BPCLMRQCMSZQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O4S/c1-38(36,37)19-8-9-20(23(15-19)30-13-5-3-2-4-12-29)25(34)32-22-10-6-17(27)14-21(22)26(35)33-24-11-7-18(28)16-31-24/h6-11,14-16,30H,2-5,12-13,29H2,1H3,(H,32,34)(H,31,33,35).
What are the key properties of 2-(6-aminohexylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide?
2-(6-aminohexylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide has a molecular weight of 578.52 g/mol, XLogP of 5.23, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminohexylamino)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 76903281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).