N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]naphthalene-1-sulfonamide

C29H37N3O2S — CID 44526730

IUPACN-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]naphthalene-1-sulfonamide
SMILESO=S(=O)(Nc1cccc(CCN2CCCCC2CCN2CCCC2)c1)c1cccc2ccccc12
InChIInChI=1S/C29H37N3O2S/c33-35(34,29-15-8-11-25-10-1-2-14-28(25)29)30-26-12-7-9-24(23-26)16-22-32-20-4-3-13-27(32)17-21-31-18-5-6-19-31/h1-2,7-12,14-15,23,27,30H,3-6,13,16-22H2
InChIKeyBUDJFHXEVXTTSN-UHFFFAOYSA-N
MW491.70 g/mol
LogP5.52
Rot. Bonds9

About N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]naphthalene-1-sulfonamide

N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]naphthalene-1-sulfonamide (PubChem CID 44526730) has the molecular formula C29H37N3O2S and a molecular weight of 491.70 g/mol. Its IUPAC name is N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]naphthalene-1-sulfonamide
PubChem CID44526730
Molecular FormulaC29H37N3O2S
Molecular Weight491.70 g/mol
Exact Mass491.26
IUPAC NameN-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]naphthalene-1-sulfonamide
SMILESO=S(=O)(Nc1cccc(CCN2CCCCC2CCN2CCCC2)c1)c1cccc2ccccc12
InChIInChI=1S/C29H37N3O2S/c33-35(34,29-15-8-11-25-10-1-2-14-28(25)29)30-26-12-7-9-24(23-26)16-22-32-20-4-3-13-27(32)17-21-31-18-5-6-19-31/h1-2,7-12,14-15,23,27,30H,3-6,13,16-22H2
InChIKeyBUDJFHXEVXTTSN-UHFFFAOYSA-N
XLogP5.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]naphthalene-1-sulfonamide (CID 44526730) is N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]naphthalene-1-sulfonamide is O=S(=O)(Nc1cccc(CCN2CCCCC2CCN2CCCC2)c1)c1cccc2ccccc12.
What is the InChIKey of N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]naphthalene-1-sulfonamide?
The InChIKey is BUDJFHXEVXTTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2S/c33-35(34,29-15-8-11-25-10-1-2-14-28(25)29)30-26-12-7-9-24(23-26)16-22-32-20-4-3-13-27(32)17-21-31-18-5-6-19-31/h1-2,7-12,14-15,23,27,30H,3-6,13,16-22H2.
What are the key properties of N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]naphthalene-1-sulfonamide?
N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]naphthalene-1-sulfonamide has a molecular weight of 491.70 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 44526730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).