4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine

C35H38ClN9O2S — CID 161411693

IUPAC4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine
SMILESNCCCN1c2cccnc2CCc2cncnc21.O=S(=O)(NCCCN1c2ccccc2CCc2cncnc21)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O2S.C14H17N5/c22-18-8-10-19(11-9-18)29(27,28)25-12-3-13-26-20-5-2-1-4-16(20)6-7-17-14-23-15-24-21(17)26;15-6-2-8-19-13-3-1-7-17-12(13)5-4-11-9-16-10-18-14(11)19/h1-2,4-5,8-11,14-15,25H,3,6-7,12-13H2;1,3,7,9-10H,2,4-6,8,15H2
InChIKeyVVNXUMJVWOVOLD-UHFFFAOYSA-N
MW684.27 g/mol
LogP5.19
Rot. Bonds9

About 4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine

4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine (PubChem CID 161411693) has the molecular formula C35H38ClN9O2S and a molecular weight of 684.27 g/mol. Its IUPAC name is 4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine
PubChem CID161411693
Molecular FormulaC35H38ClN9O2S
Molecular Weight684.27 g/mol
Exact Mass683.26
IUPAC Name4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine
SMILESNCCCN1c2cccnc2CCc2cncnc21.O=S(=O)(NCCCN1c2ccccc2CCc2cncnc21)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O2S.C14H17N5/c22-18-8-10-19(11-9-18)29(27,28)25-12-3-13-26-20-5-2-1-4-16(20)6-7-17-14-23-15-24-21(17)26;15-6-2-8-19-13-3-1-7-17-12(13)5-4-11-9-16-10-18-14(11)19/h1-2,4-5,8-11,14-15,25H,3,6-7,12-13H2;1,3,7,9-10H,2,4-6,8,15H2
InChIKeyVVNXUMJVWOVOLD-UHFFFAOYSA-N
XLogP5.19
TPSA143.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.27
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine?
The IUPAC name of 4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine (CID 161411693) is 4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine.
What is the SMILES notation for 4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine?
The canonical SMILES for 4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine is NCCCN1c2cccnc2CCc2cncnc21.O=S(=O)(NCCCN1c2ccccc2CCc2cncnc21)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine?
The InChIKey is VVNXUMJVWOVOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S.C14H17N5/c22-18-8-10-19(11-9-18)29(27,28)25-12-3-13-26-20-5-2-1-4-16(20)6-7-17-14-23-15-24-21(17)26;15-6-2-8-19-13-3-1-7-17-12(13)5-4-11-9-16-10-18-14(11)19/h1-2,4-5,8-11,14-15,25H,3,6-7,12-13H2;1,3,7,9-10H,2,4-6,8,15H2.
What are the key properties of 4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine?
4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine has a molecular weight of 684.27 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine is sourced from PubChem (CID 161411693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).