benzenesulfonyl chloride;1-[(6-chloro-3-pyridinyl)methyl]indazol-5-amine;bis(N-[1-[(6-chloro-3-pyridinyl)methyl]indazol-5-yl]benzenesulfonamide)

C57H46Cl4N12O6S3 — CID 159128431

IUPACbenzenesulfonyl chloride;1-[(6-chloro-3-pyridinyl)methyl]indazol-5-amine;bis(N-[1-[(6-chloro-3-pyridinyl)methyl]indazol-5-yl]benzenesulfonamide)
SMILESNc1ccc2c(cnn2Cc2ccc(Cl)nc2)c1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(Nc1ccc2c(cnn2Cc2ccc(Cl)nc2)c1)c1ccccc1.O=S(=O)(Nc1ccc2c(cnn2Cc2ccc(Cl)nc2)c1)c1ccccc1
InChIInChI=1S/2C19H15ClN4O2S.C13H11ClN4.C6H5ClO2S/c2*20-19-9-6-14(11-21-19)13-24-18-8-7-16(10-15(18)12-22-24)23-27(25,26)17-4-2-1-3-5-17;14-13-4-1-9(6-16-13)8-18-12-3-2-11(15)5-10(12)7-17-18;7-10(8,9)6-4-2-1-3-5-6/h2*1-12,23H,13H2;1-7H,8,15H2;1-5H
InChIKeyKGOOBXASBDTNEP-UHFFFAOYSA-N
MW1233.09 g/mol
LogP12.20
Rot. Bonds13

About benzenesulfonyl chloride;1-[(6-chloro-3-pyridinyl)methyl]indazol-5-amine;bis(N-[1-[(6-chloro-3-pyridinyl)methyl]indazol-5-yl]benzenesulfonamide)

benzenesulfonyl chloride;1-[(6-chloro-3-pyridinyl)methyl]indazol-5-amine;bis(N-[1-[(6-chloro-3-pyridinyl)methyl]indazol-5-yl]benzenesulfonamide) (PubChem CID 159128431) has the molecular formula C57H46Cl4N12O6S3 and a molecular weight of 1233.09 g/mol. Its IUPAC name is benzenesulfonyl chloride;1-[(6-chloro-3-pyridinyl)methyl]indazol-5-amine;bis(N-[1-[(6-chloro-3-pyridinyl)methyl]indazol-5-yl]benzenesulfonamide).

Molecular Properties

Compound Namebenzenesulfonyl chloride;1-[(6-chloro-3-pyridinyl)methyl]indazol-5-amine;bis(N-[1-[(6-chloro-3-pyridinyl)methyl]indazol-5-yl]benzenesulfonamide)
PubChem CID159128431
Molecular FormulaC57H46Cl4N12O6S3
Molecular Weight1233.09 g/mol
Exact Mass1230.16
IUPAC Namebenzenesulfonyl chloride;1-[(6-chloro-3-pyridinyl)methyl]indazol-5-amine;bis(N-[1-[(6-chloro-3-pyridinyl)methyl]indazol-5-yl]benzenesulfonamide)
SMILESNc1ccc2c(cnn2Cc2ccc(Cl)nc2)c1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(Nc1ccc2c(cnn2Cc2ccc(Cl)nc2)c1)c1ccccc1.O=S(=O)(Nc1ccc2c(cnn2Cc2ccc(Cl)nc2)c1)c1ccccc1
InChIInChI=1S/2C19H15ClN4O2S.C13H11ClN4.C6H5ClO2S/c2*20-19-9-6-14(11-21-19)13-24-18-8-7-16(10-15(18)12-22-24)23-27(25,26)17-4-2-1-3-5-17;14-13-4-1-9(6-16-13)8-18-12-3-2-11(15)5-10(12)7-17-18;7-10(8,9)6-4-2-1-3-5-6/h2*1-12,23H,13H2;1-7H,8,15H2;1-5H
InChIKeyKGOOBXASBDTNEP-UHFFFAOYSA-N
XLogP12.20
TPSA244.63 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.09
LogP ≤ 512.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;1-[(6-chloro-3-pyridinyl)methyl]indazol-5-amine;bis(N-[1-[(6-chloro-3-pyridinyl)methyl]indazol-5-yl]benzenesulfonamide)?
The IUPAC name of benzenesulfonyl chloride;1-[(6-chloro-3-pyridinyl)methyl]indazol-5-amine;bis(N-[1-[(6-chloro-3-pyridinyl)methyl]indazol-5-yl]benzenesulfonamide) (CID 159128431) is benzenesulfonyl chloride;1-[(6-chloro-3-pyridinyl)methyl]indazol-5-amine;bis(N-[1-[(6-chloro-3-pyridinyl)methyl]indazol-5-yl]benzenesulfonamide).
What is the SMILES notation for benzenesulfonyl chloride;1-[(6-chloro-3-pyridinyl)methyl]indazol-5-amine;bis(N-[1-[(6-chloro-3-pyridinyl)methyl]indazol-5-yl]benzenesulfonamide)?
The canonical SMILES for benzenesulfonyl chloride;1-[(6-chloro-3-pyridinyl)methyl]indazol-5-amine;bis(N-[1-[(6-chloro-3-pyridinyl)methyl]indazol-5-yl]benzenesulfonamide) is Nc1ccc2c(cnn2Cc2ccc(Cl)nc2)c1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(Nc1ccc2c(cnn2Cc2ccc(Cl)nc2)c1)c1ccccc1.O=S(=O)(Nc1ccc2c(cnn2Cc2ccc(Cl)nc2)c1)c1ccccc1.
What is the InChIKey of benzenesulfonyl chloride;1-[(6-chloro-3-pyridinyl)methyl]indazol-5-amine;bis(N-[1-[(6-chloro-3-pyridinyl)methyl]indazol-5-yl]benzenesulfonamide)?
The InChIKey is KGOOBXASBDTNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H15ClN4O2S.C13H11ClN4.C6H5ClO2S/c2*20-19-9-6-14(11-21-19)13-24-18-8-7-16(10-15(18)12-22-24)23-27(25,26)17-4-2-1-3-5-17;14-13-4-1-9(6-16-13)8-18-12-3-2-11(15)5-10(12)7-17-18;7-10(8,9)6-4-2-1-3-5-6/h2*1-12,23H,13H2;1-7H,8,15H2;1-5H.
What are the key properties of benzenesulfonyl chloride;1-[(6-chloro-3-pyridinyl)methyl]indazol-5-amine;bis(N-[1-[(6-chloro-3-pyridinyl)methyl]indazol-5-yl]benzenesulfonamide)?
benzenesulfonyl chloride;1-[(6-chloro-3-pyridinyl)methyl]indazol-5-amine;bis(N-[1-[(6-chloro-3-pyridinyl)methyl]indazol-5-yl]benzenesulfonamide) has a molecular weight of 1233.09 g/mol, XLogP of 12.20, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl chloride;1-[(6-chloro-3-pyridinyl)methyl]indazol-5-amine;bis(N-[1-[(6-chloro-3-pyridinyl)methyl]indazol-5-yl]benzenesulfonamide) is sourced from PubChem (CID 159128431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).