N-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide

C18H28ClN5O3S — CID 52539420

IUPACN-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC[C@@H]1CCCN(C(=O)c2nc(N3CCCC3)ncc2Cl)C1
InChIInChI=1S/C18H28ClN5O3S/c1-13(2)28(26,27)21-10-14-6-5-9-24(12-14)17(25)16-15(19)11-20-18(22-16)23-7-3-4-8-23/h11,13-14,21H,3-10,12H2,1-2H3/t14-/m0/s1
InChIKeyNVXVJDOQBGWKSB-AWEZNQCLSA-N
MW429.97 g/mol
LogP1.91
Rot. Bonds6

About N-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide

N-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide (PubChem CID 52539420) has the molecular formula C18H28ClN5O3S and a molecular weight of 429.97 g/mol. Its IUPAC name is N-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide
PubChem CID52539420
Molecular FormulaC18H28ClN5O3S
Molecular Weight429.97 g/mol
Exact Mass429.16
IUPAC NameN-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC[C@@H]1CCCN(C(=O)c2nc(N3CCCC3)ncc2Cl)C1
InChIInChI=1S/C18H28ClN5O3S/c1-13(2)28(26,27)21-10-14-6-5-9-24(12-14)17(25)16-15(19)11-20-18(22-16)23-7-3-4-8-23/h11,13-14,21H,3-10,12H2,1-2H3/t14-/m0/s1
InChIKeyNVXVJDOQBGWKSB-AWEZNQCLSA-N
XLogP1.91
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide?
The IUPAC name of N-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide (CID 52539420) is N-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide.
What is the SMILES notation for N-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC[C@@H]1CCCN(C(=O)c2nc(N3CCCC3)ncc2Cl)C1.
What is the InChIKey of N-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide?
The InChIKey is NVXVJDOQBGWKSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28ClN5O3S/c1-13(2)28(26,27)21-10-14-6-5-9-24(12-14)17(25)16-15(19)11-20-18(22-16)23-7-3-4-8-23/h11,13-14,21H,3-10,12H2,1-2H3/t14-/m0/s1.
What are the key properties of N-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide?
N-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide has a molecular weight of 429.97 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 52539420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).