tert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate

C29H35ClN6O5S — CID 21072671

IUPACtert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)nn2)CC1
InChIInChI=1S/C29H35ClN6O5S/c1-29(2,3)41-28(38)35-12-4-11-33(13-14-35)26-10-9-25(31-32-26)27(37)34-15-17-36(18-16-34)42(39,40)24-8-6-21-19-23(30)7-5-22(21)20-24/h5-10,19-20H,4,11-18H2,1-3H3
InChIKeyDHBJGAXREMFOGE-UHFFFAOYSA-N
MW615.16 g/mol
LogP3.88
Rot. Bonds4

About tert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate (PubChem CID 21072671) has the molecular formula C29H35ClN6O5S and a molecular weight of 615.16 g/mol. Its IUPAC name is tert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate
PubChem CID21072671
Molecular FormulaC29H35ClN6O5S
Molecular Weight615.16 g/mol
Exact Mass614.21
IUPAC Nametert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)nn2)CC1
InChIInChI=1S/C29H35ClN6O5S/c1-29(2,3)41-28(38)35-12-4-11-33(13-14-35)26-10-9-25(31-32-26)27(37)34-15-17-36(18-16-34)42(39,40)24-8-6-21-19-23(30)7-5-22(21)20-24/h5-10,19-20H,4,11-18H2,1-3H3
InChIKeyDHBJGAXREMFOGE-UHFFFAOYSA-N
XLogP3.88
TPSA116.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.16
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl N-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]carbamate
CID 22727220
methyl 6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyridazine-3-carboxylate
CID 58845099
tert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate
CID 155114508
tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate
CID 22710552
tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate
CID 18628935
tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901884
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]carbamate
CID 22627937
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate (CID 21072671) is tert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is DHBJGAXREMFOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O5S/c1-29(2,3)41-28(38)35-12-4-11-33(13-14-35)26-10-9-25(31-32-26)27(37)34-15-17-36(18-16-34)42(39,40)24-8-6-21-19-23(30)7-5-22(21)20-24/h5-10,19-20H,4,11-18H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 615.16 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 21072671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).