N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-ethyltriazole-4-sulfonamide

C26H31FN6O3S — CID 118023854

IUPACN-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-ethyltriazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NC2CN(c3cc4c(cc3F)OC[C@@H](N3CCC3)[C@H]4Cc3ccccc3)C2)nn1
InChIInChI=1S/C26H31FN6O3S/c1-2-33-16-26(28-30-33)37(34,35)29-19-14-32(15-19)23-12-21-20(11-18-7-4-3-5-8-18)24(31-9-6-10-31)17-36-25(21)13-22(23)27/h3-5,7-8,12-13,16,19-20,24,29H,2,6,9-11,14-15,17H2,1H3/t20-,24+/m0/s1
InChIKeyASMLWJKVHBUASC-GBXCKJPGSA-N
MW526.64 g/mol
LogP2.40
Rot. Bonds8

About N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-ethyltriazole-4-sulfonamide

N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-ethyltriazole-4-sulfonamide (PubChem CID 118023854) has the molecular formula C26H31FN6O3S and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-ethyltriazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-ethyltriazole-4-sulfonamide
PubChem CID118023854
Molecular FormulaC26H31FN6O3S
Molecular Weight526.64 g/mol
Exact Mass526.22
IUPAC NameN-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-ethyltriazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NC2CN(c3cc4c(cc3F)OC[C@@H](N3CCC3)[C@H]4Cc3ccccc3)C2)nn1
InChIInChI=1S/C26H31FN6O3S/c1-2-33-16-26(28-30-33)37(34,35)29-19-14-32(15-19)23-12-21-20(11-18-7-4-3-5-8-18)24(31-9-6-10-31)17-36-25(21)13-22(23)27/h3-5,7-8,12-13,16,19-20,24,29H,2,6,9-11,14-15,17H2,1H3/t20-,24+/m0/s1
InChIKeyASMLWJKVHBUASC-GBXCKJPGSA-N
XLogP2.40
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-ethyltriazole-4-sulfonamide?
The IUPAC name of N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-ethyltriazole-4-sulfonamide (CID 118023854) is N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-ethyltriazole-4-sulfonamide.
What is the SMILES notation for N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-ethyltriazole-4-sulfonamide?
The canonical SMILES for N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-ethyltriazole-4-sulfonamide is CCn1cc(S(=O)(=O)NC2CN(c3cc4c(cc3F)OC[C@@H](N3CCC3)[C@H]4Cc3ccccc3)C2)nn1.
What is the InChIKey of N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-ethyltriazole-4-sulfonamide?
The InChIKey is ASMLWJKVHBUASC-GBXCKJPGSA-N. The full InChI is InChI=1S/C26H31FN6O3S/c1-2-33-16-26(28-30-33)37(34,35)29-19-14-32(15-19)23-12-21-20(11-18-7-4-3-5-8-18)24(31-9-6-10-31)17-36-25(21)13-22(23)27/h3-5,7-8,12-13,16,19-20,24,29H,2,6,9-11,14-15,17H2,1H3/t20-,24+/m0/s1.
What are the key properties of N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-ethyltriazole-4-sulfonamide?
N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-ethyltriazole-4-sulfonamide has a molecular weight of 526.64 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S,4S)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-ethyltriazole-4-sulfonamide is sourced from PubChem (CID 118023854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).