(5-chloro-2-fluorophenyl)sulfonyl-[[4-[4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazin-1-yl]cyclohexyl]methyl]azanide

C26H33ClFN4O3S- — CID 163570408

IUPAC(5-chloro-2-fluorophenyl)sulfonyl-[[4-[4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazin-1-yl]cyclohexyl]methyl]azanide
SMILESO=S(=O)([N-]CC1CCC(N2CCN(c3ncccc3OCC3CC3)CC2)CC1)c1cc(Cl)ccc1F
InChIInChI=1S/C26H33ClFN4O3S/c27-21-7-10-23(28)25(16-21)36(33,34)30-17-19-5-8-22(9-6-19)31-12-14-32(15-13-31)26-24(2-1-11-29-26)35-18-20-3-4-20/h1-2,7,10-11,16,19-20,22H,3-6,8-9,12-15,17-18H2/q-1
InChIKeyFYWAQMLHKIJYJA-UHFFFAOYSA-N
MW536.09 g/mol
LogP5.11
Rot. Bonds9

About (5-chloro-2-fluorophenyl)sulfonyl-[[4-[4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazin-1-yl]cyclohexyl]methyl]azanide

(5-chloro-2-fluorophenyl)sulfonyl-[[4-[4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazin-1-yl]cyclohexyl]methyl]azanide (PubChem CID 163570408) has the molecular formula C26H33ClFN4O3S- and a molecular weight of 536.09 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)sulfonyl-[[4-[4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazin-1-yl]cyclohexyl]methyl]azanide.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)sulfonyl-[[4-[4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazin-1-yl]cyclohexyl]methyl]azanide
PubChem CID163570408
Molecular FormulaC26H33ClFN4O3S-
Molecular Weight536.09 g/mol
Exact Mass535.20
IUPAC Name(5-chloro-2-fluorophenyl)sulfonyl-[[4-[4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazin-1-yl]cyclohexyl]methyl]azanide
SMILESO=S(=O)([N-]CC1CCC(N2CCN(c3ncccc3OCC3CC3)CC2)CC1)c1cc(Cl)ccc1F
InChIInChI=1S/C26H33ClFN4O3S/c27-21-7-10-23(28)25(16-21)36(33,34)30-17-19-5-8-22(9-6-19)31-12-14-32(15-13-31)26-24(2-1-11-29-26)35-18-20-3-4-20/h1-2,7,10-11,16,19-20,22H,3-6,8-9,12-15,17-18H2/q-1
InChIKeyFYWAQMLHKIJYJA-UHFFFAOYSA-N
XLogP5.11
TPSA76.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.09
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)sulfonyl-[[4-[4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazin-1-yl]cyclohexyl]methyl]azanide?
The IUPAC name of (5-chloro-2-fluorophenyl)sulfonyl-[[4-[4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazin-1-yl]cyclohexyl]methyl]azanide (CID 163570408) is (5-chloro-2-fluorophenyl)sulfonyl-[[4-[4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazin-1-yl]cyclohexyl]methyl]azanide.
What is the SMILES notation for (5-chloro-2-fluorophenyl)sulfonyl-[[4-[4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazin-1-yl]cyclohexyl]methyl]azanide?
The canonical SMILES for (5-chloro-2-fluorophenyl)sulfonyl-[[4-[4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazin-1-yl]cyclohexyl]methyl]azanide is O=S(=O)([N-]CC1CCC(N2CCN(c3ncccc3OCC3CC3)CC2)CC1)c1cc(Cl)ccc1F.
What is the InChIKey of (5-chloro-2-fluorophenyl)sulfonyl-[[4-[4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazin-1-yl]cyclohexyl]methyl]azanide?
The InChIKey is FYWAQMLHKIJYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN4O3S/c27-21-7-10-23(28)25(16-21)36(33,34)30-17-19-5-8-22(9-6-19)31-12-14-32(15-13-31)26-24(2-1-11-29-26)35-18-20-3-4-20/h1-2,7,10-11,16,19-20,22H,3-6,8-9,12-15,17-18H2/q-1.
What are the key properties of (5-chloro-2-fluorophenyl)sulfonyl-[[4-[4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazin-1-yl]cyclohexyl]methyl]azanide?
(5-chloro-2-fluorophenyl)sulfonyl-[[4-[4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazin-1-yl]cyclohexyl]methyl]azanide has a molecular weight of 536.09 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)sulfonyl-[[4-[4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazin-1-yl]cyclohexyl]methyl]azanide is sourced from PubChem (CID 163570408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).