1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane

C25H30ClF3N4O5S2 — CID 163754161

IUPAC1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane
SMILESO=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2N2CCC(C(F)(F)F)CC2)CC1.S
InChIInChI=1S/C25H28ClF3N4O5S.H2S/c26-17-4-5-19(32-11-6-16(7-12-32)25(27,28)29)20(14-17)38-24(9-10-24)23(35)31-39(36,37)22-3-1-2-21(30-22)33-13-8-18(34)15-33;/h1-5,14,16,18,34H,6-13,15H2,(H,31,35);1H2/t18-;/m0./s1
InChIKeyLSOPDQNXKPPLTF-FERBBOLQSA-N
MW623.12 g/mol
LogP3.61
Rot. Bonds7

About 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane

1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane (PubChem CID 163754161) has the molecular formula C25H30ClF3N4O5S2 and a molecular weight of 623.12 g/mol. Its IUPAC name is 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane.

Molecular Properties

Compound Name1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane
PubChem CID163754161
Molecular FormulaC25H30ClF3N4O5S2
Molecular Weight623.12 g/mol
Exact Mass622.13
IUPAC Name1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane
SMILESO=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2N2CCC(C(F)(F)F)CC2)CC1.S
InChIInChI=1S/C25H28ClF3N4O5S.H2S/c26-17-4-5-19(32-11-6-16(7-12-32)25(27,28)29)20(14-17)38-24(9-10-24)23(35)31-39(36,37)22-3-1-2-21(30-22)33-13-8-18(34)15-33;/h1-5,14,16,18,34H,6-13,15H2,(H,31,35);1H2/t18-;/m0./s1
InChIKeyLSOPDQNXKPPLTF-FERBBOLQSA-N
XLogP3.61
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.12
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane?
The IUPAC name of 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane (CID 163754161) is 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane.
What is the SMILES notation for 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane?
The canonical SMILES for 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane is O=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2N2CCC(C(F)(F)F)CC2)CC1.S.
What is the InChIKey of 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane?
The InChIKey is LSOPDQNXKPPLTF-FERBBOLQSA-N. The full InChI is InChI=1S/C25H28ClF3N4O5S.H2S/c26-17-4-5-19(32-11-6-16(7-12-32)25(27,28)29)20(14-17)38-24(9-10-24)23(35)31-39(36,37)22-3-1-2-21(30-22)33-13-8-18(34)15-33;/h1-5,14,16,18,34H,6-13,15H2,(H,31,35);1H2/t18-;/m0./s1.
What are the key properties of 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane?
1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane has a molecular weight of 623.12 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane is sourced from PubChem (CID 163754161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).