N-[4-(acridin-9-ylamino)phenyl]-5-(quinolin-4-ylamino)pentane-1-sulfonamide;hydrate;hydrochloride

C33H34ClN5O3S — CID 90680174

IUPACN-[4-(acridin-9-ylamino)phenyl]-5-(quinolin-4-ylamino)pentane-1-sulfonamide;hydrate;hydrochloride
SMILESCl.O.O=S(=O)(CCCCCNc1ccnc2ccccc12)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C33H31N5O2S.ClH.H2O/c39-41(40,23-9-1-8-21-34-30-20-22-35-29-13-5-2-10-26(29)30)38-25-18-16-24(17-19-25)36-33-27-11-3-6-14-31(27)37-32-15-7-4-12-28(32)33;;/h2-7,10-20,22,38H,1,8-9,21,23H2,(H,34,35)(H,36,37);1H;1H2
InChIKeyBDIFKYVSMCPOGW-UHFFFAOYSA-N
MW616.19 g/mol
LogP7.30
Rot. Bonds11

About N-[4-(acridin-9-ylamino)phenyl]-5-(quinolin-4-ylamino)pentane-1-sulfonamide;hydrate;hydrochloride

N-[4-(acridin-9-ylamino)phenyl]-5-(quinolin-4-ylamino)pentane-1-sulfonamide;hydrate;hydrochloride (PubChem CID 90680174) has the molecular formula C33H34ClN5O3S and a molecular weight of 616.19 g/mol. Its IUPAC name is N-[4-(acridin-9-ylamino)phenyl]-5-(quinolin-4-ylamino)pentane-1-sulfonamide;hydrate;hydrochloride.

Molecular Properties

Compound NameN-[4-(acridin-9-ylamino)phenyl]-5-(quinolin-4-ylamino)pentane-1-sulfonamide;hydrate;hydrochloride
PubChem CID90680174
Molecular FormulaC33H34ClN5O3S
Molecular Weight616.19 g/mol
Exact Mass615.21
IUPAC NameN-[4-(acridin-9-ylamino)phenyl]-5-(quinolin-4-ylamino)pentane-1-sulfonamide;hydrate;hydrochloride
SMILESCl.O.O=S(=O)(CCCCCNc1ccnc2ccccc12)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C33H31N5O2S.ClH.H2O/c39-41(40,23-9-1-8-21-34-30-20-22-35-29-13-5-2-10-26(29)30)38-25-18-16-24(17-19-25)36-33-27-11-3-6-14-31(27)37-32-15-7-4-12-28(32)33;;/h2-7,10-20,22,38H,1,8-9,21,23H2,(H,34,35)(H,36,37);1H;1H2
InChIKeyBDIFKYVSMCPOGW-UHFFFAOYSA-N
XLogP7.30
TPSA127.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.19
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(acridin-9-ylamino)phenyl]-5-(quinolin-4-ylamino)pentane-1-sulfonamide;hydrate;hydrochloride?
The IUPAC name of N-[4-(acridin-9-ylamino)phenyl]-5-(quinolin-4-ylamino)pentane-1-sulfonamide;hydrate;hydrochloride (CID 90680174) is N-[4-(acridin-9-ylamino)phenyl]-5-(quinolin-4-ylamino)pentane-1-sulfonamide;hydrate;hydrochloride.
What is the SMILES notation for N-[4-(acridin-9-ylamino)phenyl]-5-(quinolin-4-ylamino)pentane-1-sulfonamide;hydrate;hydrochloride?
The canonical SMILES for N-[4-(acridin-9-ylamino)phenyl]-5-(quinolin-4-ylamino)pentane-1-sulfonamide;hydrate;hydrochloride is Cl.O.O=S(=O)(CCCCCNc1ccnc2ccccc12)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.
What is the InChIKey of N-[4-(acridin-9-ylamino)phenyl]-5-(quinolin-4-ylamino)pentane-1-sulfonamide;hydrate;hydrochloride?
The InChIKey is BDIFKYVSMCPOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O2S.ClH.H2O/c39-41(40,23-9-1-8-21-34-30-20-22-35-29-13-5-2-10-26(29)30)38-25-18-16-24(17-19-25)36-33-27-11-3-6-14-31(27)37-32-15-7-4-12-28(32)33;;/h2-7,10-20,22,38H,1,8-9,21,23H2,(H,34,35)(H,36,37);1H;1H2.
What are the key properties of N-[4-(acridin-9-ylamino)phenyl]-5-(quinolin-4-ylamino)pentane-1-sulfonamide;hydrate;hydrochloride?
N-[4-(acridin-9-ylamino)phenyl]-5-(quinolin-4-ylamino)pentane-1-sulfonamide;hydrate;hydrochloride has a molecular weight of 616.19 g/mol, XLogP of 7.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acridin-9-ylamino)phenyl]-5-(quinolin-4-ylamino)pentane-1-sulfonamide;hydrate;hydrochloride is sourced from PubChem (CID 90680174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).