N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide

C22H22ClN3O3S2 — CID 162651619

IUPACN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C22H22ClN3O3S2/c23-16-8-7-15-12-22(30-21(15)13-16)31(27,28)25-17-9-11-26(14-17)10-3-5-19-18-4-1-2-6-20(18)29-24-19/h1-2,4,6-8,12-13,17,25H,3,5,9-11,14H2/t17-/m1/s1
InChIKeyNHDHOZYKTMAVEE-QGZVFWFLSA-N
MW476.02 g/mol
LogP4.68
Rot. Bonds7

About N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide

N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide (PubChem CID 162651619) has the molecular formula C22H22ClN3O3S2 and a molecular weight of 476.02 g/mol. Its IUPAC name is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
PubChem CID162651619
Molecular FormulaC22H22ClN3O3S2
Molecular Weight476.02 g/mol
Exact Mass475.08
IUPAC NameN-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C22H22ClN3O3S2/c23-16-8-7-15-12-22(30-21(15)13-16)31(27,28)25-17-9-11-26(14-17)10-3-5-19-18-4-1-2-6-20(18)29-24-19/h1-2,4,6-8,12-13,17,25H,3,5,9-11,14H2/t17-/m1/s1
InChIKeyNHDHOZYKTMAVEE-QGZVFWFLSA-N
XLogP4.68
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
CID 56944383
6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
CID 56944384
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-2-sulfonamide
CID 66801062
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-3-sulfonamide
CID 66801139
5-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 66801210
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide
CID 66801271
5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 66801551
N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
CID 162649235
N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-5-methyl-1-benzothiophene-2-sulfonamide
CID 162650168
N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-fluoro-1-benzothiophene-2-sulfonamide
CID 162654406
N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 162661196
N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 162674129

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide (CID 162651619) is N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide is O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccc(Cl)cc2s1.
What is the InChIKey of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
The InChIKey is NHDHOZYKTMAVEE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22ClN3O3S2/c23-16-8-7-15-12-22(30-21(15)13-16)31(27,28)25-17-9-11-26(14-17)10-3-5-19-18-4-1-2-6-20(18)29-24-19/h1-2,4,6-8,12-13,17,25H,3,5,9-11,14H2/t17-/m1/s1.
What are the key properties of N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide?
N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide has a molecular weight of 476.02 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 162651619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).