N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide

C25H30N6O4S — CID 11886166

IUPACN-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1cccc(CN2CCCC2)c1
InChIInChI=1S/C25H30N6O4S/c32-36(33,17-18-7-2-1-3-8-18)27-21-15-34-24-22(16-35-23(21)24)31-25(26-28-29-31)20-10-6-9-19(13-20)14-30-11-4-5-12-30/h1-3,6-10,13,21-24,27H,4-5,11-12,14-17H2/t21-,22-,23+,24+/m0/s1
InChIKeyNQJJDWCZFQPMKL-CJRSTVEYSA-N
MW510.62 g/mol
LogP1.76
Rot. Bonds8

About N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide

N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide (PubChem CID 11886166) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide
PubChem CID11886166
Molecular FormulaC25H30N6O4S
Molecular Weight510.62 g/mol
Exact Mass510.20
IUPAC NameN-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1cccc(CN2CCCC2)c1
InChIInChI=1S/C25H30N6O4S/c32-36(33,17-18-7-2-1-3-8-18)27-21-15-34-24-22(16-35-23(21)24)31-25(26-28-29-31)20-10-6-9-19(13-20)14-30-11-4-5-12-30/h1-3,6-10,13,21-24,27H,4-5,11-12,14-17H2/t21-,22-,23+,24+/m0/s1
InChIKeyNQJJDWCZFQPMKL-CJRSTVEYSA-N
XLogP1.76
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide
CID 163155239
N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]furan-2-carboxamide
CID 11886140
4-methoxy-N-[6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]benzamide
CID 73134395
N-[(3R,3aR,6S,6aS)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 162916089
N-[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide
CID 11886127
N-[(3S,3aR,6S,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]naphthalene-2-sulfonamide
CID 11887301
1-[(3S,3aR,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
CID 163446334
ethane;6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6a-diamine
CID 143564578
N-[(3S,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide
CID 162810772
N-[(3S,3aR,6S,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]benzamide
CID 11887281
N-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide
CID 11887241
1-naphthalen-1-yl-3-[6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea
CID 73134378

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide (CID 11886166) is N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1cccc(CN2CCCC2)c1.
What is the InChIKey of N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide?
The InChIKey is NQJJDWCZFQPMKL-CJRSTVEYSA-N. The full InChI is InChI=1S/C25H30N6O4S/c32-36(33,17-18-7-2-1-3-8-18)27-21-15-34-24-22(16-35-23(21)24)31-25(26-28-29-31)20-10-6-9-19(13-20)14-30-11-4-5-12-30/h1-3,6-10,13,21-24,27H,4-5,11-12,14-17H2/t21-,22-,23+,24+/m0/s1.
What are the key properties of N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide?
N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide has a molecular weight of 510.62 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6S,6aR)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 11886166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).