N'-[2-chloro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide

C38H44ClFN6O3S — CID 70931003

IUPACN'-[2-chloro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N=CN(C)C)c2)CC1
InChIInChI=1S/C38H44ClFN6O3S/c1-26-42-34-9-4-5-10-35(34)46(26)32-23-30-12-13-31(24-32)45(30)20-17-38(28-7-6-8-29(40)22-28)15-18-44(19-16-38)37(47)27-11-14-33(39)36(21-27)50(48,49)41-25-43(2)3/h4-11,14,21-22,25,30-32H,12-13,15-20,23-24H2,1-3H3/t30-,31+,32?
InChIKeyQLTZQSRDRCTVHD-BCFRNYDHSA-N
MW719.33 g/mol
LogP6.85
Rot. Bonds9

About N'-[2-chloro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide

N'-[2-chloro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide (PubChem CID 70931003) has the molecular formula C38H44ClFN6O3S and a molecular weight of 719.33 g/mol. Its IUPAC name is N'-[2-chloro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide
PubChem CID70931003
Molecular FormulaC38H44ClFN6O3S
Molecular Weight719.33 g/mol
Exact Mass718.29
IUPAC NameN'-[2-chloro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N=CN(C)C)c2)CC1
InChIInChI=1S/C38H44ClFN6O3S/c1-26-42-34-9-4-5-10-35(34)46(26)32-23-30-12-13-31(24-32)45(30)20-17-38(28-7-6-8-29(40)22-28)15-18-44(19-16-38)37(47)27-11-14-33(39)36(21-27)50(48,49)41-25-43(2)3/h4-11,14,21-22,25,30-32H,12-13,15-20,23-24H2,1-3H3/t30-,31+,32?
InChIKeyQLTZQSRDRCTVHD-BCFRNYDHSA-N
XLogP6.85
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.33
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2-chloro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide (CID 70931003) is N'-[2-chloro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2-chloro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N=CN(C)C)c2)CC1.
What is the InChIKey of N'-[2-chloro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide?
The InChIKey is QLTZQSRDRCTVHD-BCFRNYDHSA-N. The full InChI is InChI=1S/C38H44ClFN6O3S/c1-26-42-34-9-4-5-10-35(34)46(26)32-23-30-12-13-31(24-32)45(30)20-17-38(28-7-6-8-29(40)22-28)15-18-44(19-16-38)37(47)27-11-14-33(39)36(21-27)50(48,49)41-25-43(2)3/h4-11,14,21-22,25,30-32H,12-13,15-20,23-24H2,1-3H3/t30-,31+,32?.
What are the key properties of N'-[2-chloro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide?
N'-[2-chloro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide has a molecular weight of 719.33 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide is sourced from PubChem (CID 70931003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).