1-[1-(1-chlorobenzotriazol-5-yl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfinylurea

C25H29ClN6O2S — CID 155224034

IUPAC1-[1-(1-chlorobenzotriazol-5-yl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfinylurea
SMILESCC(C)N1CC(S(=O)NC(=O)Nc2c3c(cc4c2CCC4c2ccc4c(c2)nnn4Cl)CCC3)C1
InChIInChI=1S/C25H29ClN6O2S/c1-14(2)31-12-17(13-31)35(34)29-25(33)27-24-19-5-3-4-15(19)10-21-18(7-8-20(21)24)16-6-9-23-22(11-16)28-30-32(23)26/h6,9-11,14,17-18H,3-5,7-8,12-13H2,1-2H3,(H2,27,29,33)
InChIKeyQSECCBZQUVSTGH-UHFFFAOYSA-N
MW513.07 g/mol
LogP3.88
Rot. Bonds5

About 1-[1-(1-chlorobenzotriazol-5-yl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfinylurea

1-[1-(1-chlorobenzotriazol-5-yl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfinylurea (PubChem CID 155224034) has the molecular formula C25H29ClN6O2S and a molecular weight of 513.07 g/mol. Its IUPAC name is 1-[1-(1-chlorobenzotriazol-5-yl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfinylurea.

Molecular Properties

Compound Name1-[1-(1-chlorobenzotriazol-5-yl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfinylurea
PubChem CID155224034
Molecular FormulaC25H29ClN6O2S
Molecular Weight513.07 g/mol
Exact Mass512.18
IUPAC Name1-[1-(1-chlorobenzotriazol-5-yl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfinylurea
SMILESCC(C)N1CC(S(=O)NC(=O)Nc2c3c(cc4c2CCC4c2ccc4c(c2)nnn4Cl)CCC3)C1
InChIInChI=1S/C25H29ClN6O2S/c1-14(2)31-12-17(13-31)35(34)29-25(33)27-24-19-5-3-4-15(19)10-21-18(7-8-20(21)24)16-6-9-23-22(11-16)28-30-32(23)26/h6,9-11,14,17-18H,3-5,7-8,12-13H2,1-2H3,(H2,27,29,33)
InChIKeyQSECCBZQUVSTGH-UHFFFAOYSA-N
XLogP3.88
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.07
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1-(1-chlorobenzotriazol-5-yl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfinylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-chlorobenzotriazol-5-yl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfinylurea?
The IUPAC name of 1-[1-(1-chlorobenzotriazol-5-yl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfinylurea (CID 155224034) is 1-[1-(1-chlorobenzotriazol-5-yl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfinylurea.
What is the SMILES notation for 1-[1-(1-chlorobenzotriazol-5-yl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfinylurea?
The canonical SMILES for 1-[1-(1-chlorobenzotriazol-5-yl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfinylurea is CC(C)N1CC(S(=O)NC(=O)Nc2c3c(cc4c2CCC4c2ccc4c(c2)nnn4Cl)CCC3)C1.
What is the InChIKey of 1-[1-(1-chlorobenzotriazol-5-yl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfinylurea?
The InChIKey is QSECCBZQUVSTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2S/c1-14(2)31-12-17(13-31)35(34)29-25(33)27-24-19-5-3-4-15(19)10-21-18(7-8-20(21)24)16-6-9-23-22(11-16)28-30-32(23)26/h6,9-11,14,17-18H,3-5,7-8,12-13H2,1-2H3,(H2,27,29,33).
What are the key properties of 1-[1-(1-chlorobenzotriazol-5-yl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfinylurea?
1-[1-(1-chlorobenzotriazol-5-yl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfinylurea has a molecular weight of 513.07 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-chlorobenzotriazol-5-yl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfinylurea is sourced from PubChem (CID 155224034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).